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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:35:00 UTC

Update Date

2021-09-26 23:07:09 UTC

HMDB ID

HMDB0253734

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide

Description

(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on (R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-n-(2-(1h-indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4h-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112114352D          

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M  END

HMDB0253734
     RDKit          3D
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-...
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M  END


  Mrv1652309112114352D          

 38 42  0  0  0  0            999 V2000
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    3.5592   -5.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -4.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253734

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)CN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32N6O2/c1-38-24-14-11-22(12-15-24)20-36-28(16-13-21-7-3-2-4-8-21)34-35-30(36)27(33-29(37)18-31)17-23-19-32-26-10-6-5-9-25(23)26/h2-12,14-15,19,27,32H,13,16-18,20,31H2,1H3,(H,33,37)

> <INCHI_KEY>
OZSZELOMMMKWTM-UHFFFAOYSA-N

> <FORMULA>
C30H32N6O2

> <MOLECULAR_WEIGHT>
508.626

> <EXACT_MASS>
508.258674294

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.71685980687056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]acetamide

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.5042795166666654

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.15429420572198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.54519455563123

> <JCHEM_PKA_STRONGEST_BASIC>
8.138629117614302

> <JCHEM_POLAR_SURFACE_AREA>
110.84999999999998

> <JCHEM_REFRACTIVITY>
149.76839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl}ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253734
     RDKit          3D
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-...
 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.1057    5.9156   -2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    4.5408   -2.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    3.5430   -1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    3.8847   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    2.8879    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    1.5476   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    0.5289    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -0.6417    0.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -1.7228    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -1.9127    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -3.1894   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -4.4389    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -4.9481    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -6.1521    2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -6.9155    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -6.4119    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -5.1854   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -2.5944   -0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -2.1158   -0.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -0.8612   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.0812    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.0819   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    1.8241   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    3.0252   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    3.3541   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    2.4157   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.2725   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    1.1496   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    0.1797   -2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    0.3428   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    1.4480   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.3030    1.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.1199    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -0.8190    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.2610    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -0.2799    3.6474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    1.2523   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    2.2330   -2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    6.1348   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    6.2675   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    6.4355   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    4.9291   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    3.1579    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.1887    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    1.0140    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -1.0937   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -1.7613    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -3.1744   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -3.2320   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -4.3342    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -6.5217    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -7.8506    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -6.9756   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -4.8898   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -0.7837   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    1.7619   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    0.7321   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    3.6215    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    4.2144    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    3.0334   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5130    1.0384   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -0.6988   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -0.3914   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    0.8837    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    1.3593    3.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.1516    4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    0.4348    4.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -1.0888    4.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    0.2181   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.9204   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
  6 37  1  0
 37 38  2  0
 38  3  1  0
 20  8  1  0
 31 23  1  0
 17 12  1  0
 31 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 32 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.370   0.554   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.209  -0.977   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.802  -1.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.641  -3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.234  -3.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.989  -2.856   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.150  -1.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.556  -0.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.582  -3.483   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.421  -5.014   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.565  -6.045   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.939  -7.451   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.407  -7.291   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.087  -5.784   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.204  -6.622   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.333  -5.798   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.284  -8.727   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.072  -5.724   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.102  -6.869   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.626  -8.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.657  -9.478   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.181 -10.943   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.674 -11.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.644 -10.118   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.120  -8.654   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   17                                                  
CONECT   26   15   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   11   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0253734
HETATM    1  C1  UNL     1      -3.106   5.916  -2.550  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.273   4.541  -2.781  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.940   3.543  -1.878  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.403   3.885  -0.655  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.069   2.888   0.252  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.262   1.548  -0.041  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.867   0.529   0.944  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.271  -0.642   0.333  1.00  0.00           N  
HETATM    9  C7  UNL     1      -2.040  -1.723   0.019  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.466  -1.913   0.325  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.007  -3.189  -0.171  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.456  -4.439   0.300  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.841  -4.948   1.549  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.358  -6.152   2.010  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.472  -6.915   1.268  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.098  -6.412   0.044  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.582  -5.185  -0.443  1.00  0.00           C  
HETATM   18  N2  UNL     1      -1.227  -2.594  -0.568  1.00  0.00           N  
HETATM   19  N3  UNL     1      -0.018  -2.116  -0.627  1.00  0.00           N  
HETATM   20  C16 UNL     1      -0.037  -0.861  -0.048  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.207  -0.081   0.088  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.253   1.082  -0.881  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.557   1.824  -0.693  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.703   3.025  -0.045  1.00  0.00           C  
HETATM   25  N4  UNL     1       4.026   3.354  -0.086  1.00  0.00           N  
HETATM   26  C21 UNL     1       4.736   2.416  -0.733  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.072   2.272  -1.041  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.452   1.150  -1.736  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.554   0.180  -2.127  1.00  0.00           C  
HETATM   30  C25 UNL     1       4.215   0.343  -1.808  1.00  0.00           C  
HETATM   31  C26 UNL     1       3.800   1.448  -1.117  1.00  0.00           C  
HETATM   32  N5  UNL     1       1.559   0.303   1.413  1.00  0.00           N  
HETATM   33  C27 UNL     1       2.806  -0.120   1.969  1.00  0.00           C  
HETATM   34  O2  UNL     1       3.577  -0.819   1.284  1.00  0.00           O  
HETATM   35  C28 UNL     1       3.189   0.261   3.342  1.00  0.00           C  
HETATM   36  N6  UNL     1       4.494  -0.280   3.647  1.00  0.00           N  
HETATM   37  C29 UNL     1      -2.792   1.252  -1.258  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.141   2.233  -2.198  1.00  0.00           C  
HETATM   39  H1  UNL     1      -2.019   6.135  -2.333  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.751   6.268  -1.734  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.385   6.435  -3.505  1.00  0.00           H  
HETATM   42  H4  UNL     1      -2.260   4.929  -0.446  1.00  0.00           H  
HETATM   43  H5  UNL     1      -1.653   3.158   1.202  1.00  0.00           H  
HETATM   44  H6  UNL     1      -2.810   0.189   1.496  1.00  0.00           H  
HETATM   45  H7  UNL     1      -1.241   1.014   1.691  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.048  -1.094  -0.132  1.00  0.00           H  
HETATM   47  H9  UNL     1      -3.660  -1.761   1.433  1.00  0.00           H  
HETATM   48  H10 UNL     1      -3.873  -3.174  -1.301  1.00  0.00           H  
HETATM   49  H11 UNL     1      -5.121  -3.232  -0.025  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.528  -4.334   2.104  1.00  0.00           H  
HETATM   51  H13 UNL     1      -3.668  -6.522   2.975  1.00  0.00           H  
HETATM   52  H14 UNL     1      -2.102  -7.851   1.643  1.00  0.00           H  
HETATM   53  H15 UNL     1      -1.416  -6.976  -0.553  1.00  0.00           H  
HETATM   54  H16 UNL     1      -2.244  -4.890  -1.430  1.00  0.00           H  
HETATM   55  H17 UNL     1       2.057  -0.784  -0.239  1.00  0.00           H  
HETATM   56  H18 UNL     1       0.424   1.762  -0.635  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.122   0.732  -1.909  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.923   3.622   0.422  1.00  0.00           H  
HETATM   59  H21 UNL     1       4.467   4.214   0.323  1.00  0.00           H  
HETATM   60  H22 UNL     1       6.804   3.033  -0.736  1.00  0.00           H  
HETATM   61  H23 UNL     1       7.513   1.038  -1.983  1.00  0.00           H  
HETATM   62  H24 UNL     1       5.871  -0.699  -2.675  1.00  0.00           H  
HETATM   63  H25 UNL     1       3.508  -0.391  -2.100  1.00  0.00           H  
HETATM   64  H26 UNL     1       0.959   0.884   2.003  1.00  0.00           H  
HETATM   65  H27 UNL     1       3.135   1.359   3.484  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.426  -0.152   4.078  1.00  0.00           H  
HETATM   67  H29 UNL     1       5.141   0.435   4.009  1.00  0.00           H  
HETATM   68  H30 UNL     1       4.472  -1.089   4.302  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.954   0.218  -1.582  1.00  0.00           H  
HETATM   70  H32 UNL     1      -3.562   1.920  -3.148  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   37
CONECT    7    8   44   45
CONECT    8    9   20
CONECT    9   10   18   18
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   13   17
CONECT   13   14   50
CONECT   14   15   15   51
CONECT   15   16   52
CONECT   16   17   17   53
CONECT   17   54
CONECT   18   19
CONECT   19   20   20
CONECT   20   21
CONECT   21   22   32   55
CONECT   22   23   56   57
CONECT   23   24   24   31
CONECT   24   25   58
CONECT   25   26   59
CONECT   26   27   27   31
CONECT   27   28   60
CONECT   28   29   29   61
CONECT   29   30   62
CONECT   30   31   31   63
CONECT   32   33   64
CONECT   33   34   34   35
CONECT   35   36   65   66
CONECT   36   67   68
CONECT   37   38   38   69
CONECT   38   70
END

HMDB0253734
     RDKit          3D
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-...
 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.1057    5.9156   -2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    4.5408   -2.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399    3.5430   -1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    3.8847   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    2.8879    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    1.5476   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    0.5289    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -0.6417    0.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -1.7228    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -1.9127    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -3.1894   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -4.4389    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -4.9481    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581   -6.1521    2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -6.9155    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -6.4119    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -5.1854   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -2.5944   -0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -2.1158   -0.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -0.8612   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.0812    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.0819   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    1.8241   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    3.0252   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    3.3541   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357    2.4157   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.2725   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    1.1496   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    0.1797   -2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    0.3428   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    1.4480   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    0.3030    1.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.1199    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -0.8190    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.2610    3.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -0.2799    3.6474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    1.2523   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    2.2330   -2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    6.1348   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    6.2675   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    6.4355   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599    4.9291   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    3.1579    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.1887    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    1.0140    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -1.0937   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596   -1.7613    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -3.1744   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -3.2320   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -4.3342    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -6.5217    2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -7.8506    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161   -6.9756   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -4.8898   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -0.7837   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    1.7619   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    0.7321   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    3.6215    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    4.2144    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    3.0334   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5130    1.0384   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -0.6988   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -0.3914   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    0.8837    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    1.3593    3.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.1516    4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    0.4348    4.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -1.0888    4.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    0.2181   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    1.9204   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
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  9 18  2  0
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 21 32  1  0
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 33 35  1  0
 35 36  1  0
  6 37  1  0
 37 38  2  0
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 20  8  1  0
 31 23  1  0
 17 12  1  0
 31 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
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 15 52  1  0
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 35 65  1  0
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 36 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₂N₆O₂

Average Molecular Weight

508.626

Monoisotopic Molecular Weight

508.258674294

IUPAC Name

2-amino-N-[2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]acetamide

Traditional Name

2-amino-N-[2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl}ethyl]acetamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)CN)C=C1

InChI Identifier

InChI=1S/C30H32N6O2/c1-38-24-14-11-22(12-15-24)20-36-28(16-13-21-7-3-2-4-8-21)34-35-30(36)27(33-29(37)18-31)17-23-19-32-26-10-6-5-9-25(23)26/h2-12,14-15,19,27,32H,13,16-18,20,31H2,1H3,(H,33,37)

InChI Key

OZSZELOMMMKWTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Azole
Heteroaromatic compound
Pyrrole
1,2,4-triazole
Ether
Carboximidic acid derivative
Carboximidic acid
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Primary amine
Amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.65	ALOGPS
logP	3.5	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	8.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.85 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	149.77 m³·mol⁻¹	ChemAxon
Polarizability	56.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	245.137	30932474
DeepCCS	[M+Na]+	220.562	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.3515 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2134.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	478.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	441.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	496.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1156.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	577.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1367.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	376.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	263.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	255.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)CN)C=C1	5866.9	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)CN)C=C1	4049.6	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CNC3=CC=CC=C23)NC(=O)CN)C=C1	4826.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C)C=C1	4800.9	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C)C=C1	4255.2	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C)C=C1	6134.2	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)CN)C=C1	4840.6	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)CN)C=C1	3995.7	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)CN)C=C1	6487.4	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C)C=C1	4647.5	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C)C=C1	4104.3	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C)C=C1	6328.7	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C)C=C1	4781.8	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C)C=C1	4113.1	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C)C=C1	5757.9	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C1	4659.9	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C1	4226.8	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C1	5778.2	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1	4828.0	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1	4315.9	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1	5845.4	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #4	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C)C=C1	4639.4	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #4	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C)C=C1	3987.3	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TMS,isomer #4	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C)C=C1	5939.5	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C1	4641.0	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C1	4088.2	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C1	5471.1	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1	4828.4	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1	4164.5	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C1	5533.2	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4742.0	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4258.1	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	5523.1	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,4TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4762.3	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,4TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4158.6	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,4TMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	5280.0	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C(C)(C)C)C=C1	5002.0	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C(C)(C)C)C=C1	4406.4	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C(C)(C)C)C=C1	6100.1	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)CN)C=C1	5032.9	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)CN)C=C1	4129.6	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)CN)C=C1	6407.7	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TBDMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C1	4859.2	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TBDMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C1	4274.7	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,1TBDMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C1	6253.0	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C(C)(C)C)C=C1	5121.8	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C(C)(C)C)C=C1	4370.1	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)CN[Si](C)(C)C(C)(C)C)C=C1	5760.8	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5047.4	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4513.4	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5750.3	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5252.7	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4544.0	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5784.5	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #4	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C1	4989.3	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #4	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C1	4255.5	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,2TBDMS,isomer #4	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C1	5889.1	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5149.9	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4510.2	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TBDMS,isomer #1	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5509.5	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5376.5	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4521.9	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TBDMS,isomer #2	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)NC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5546.3	Standard polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TBDMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5322.6	Semi standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TBDMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4673.7	Standard non polar	33892256
(R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide,3TBDMS,isomer #3	COC1=CC=C(CN2C(CCC3=CC=CC=C3)=NN=C2C(CC2=C[NH]C3=CC=CC=C23)N(C(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5513.9	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68028142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68741808

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide (HMDB0253734)

MOL for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

3D MOL for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

3D SDF for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

3D-SDF for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

PDB for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

3D PDB for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

SMILES for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

INCHI for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

Structure for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

3D Structure for HMDB0253734 ((R)-N-(2-(1H-Indol-3-yl)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)ethyl)-2-aminoacetamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized