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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:44:32 UTC

Update Date

2021-09-26 23:07:21 UTC

HMDB ID

HMDB0253848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide

Description

(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on (2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-amino-n-[(1s)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide 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


  Mrv1652309112114442D          

 37 40  0  0  0  0            999 V2000
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 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 30 37  1  0  0  0  0
M  END

HMDB0253848
     RDKit          3D
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfon...
 79 82  0  0  0  0  0  0  0  0999 V2000
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 37 78  1  0
 37 79  1  0
M  END


  Mrv1652309112114442D          

 37 40  0  0  0  0            999 V2000
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    2.5947    0.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -1.3016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907   -1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -2.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.6365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 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
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 30 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253848

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1N1CCN(CC1)S(=O)(=O)CC12CCC(CC1NC(=O)C(N)CCS(C)(=O)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)

> <INCHI_KEY>
MWIASLNTAGRGGA-UHFFFAOYSA-N

> <FORMULA>
C26H42N4O5S2

> <MOLECULAR_WEIGHT>
554.77

> <EXACT_MASS>
554.259662816

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.2066389214898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.2826603279999994

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.921847965878467

> <JCHEM_PKA_STRONGEST_BASIC>
7.602409548109364

> <JCHEM_POLAR_SURFACE_AREA>
129.88

> <JCHEM_REFRACTIVITY>
145.9543

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(7,7-dimethyl-1-{[4-(2-methylphenyl)piperazin-1-ylsulfonyl]methyl}bicyclo[2.2.1]heptan-2-yl)-4-methanesulfonylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253848
     RDKit          3D
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfon...
 79 82  0  0  0  0  0  0  0  0999 V2000
   -5.8729    0.1782    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734    1.4609    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071    2.2493    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0616    3.4395    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    3.8641    2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    3.0995    2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754    1.9012    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    1.1234    1.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    0.8875    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.7655    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.4115    1.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -0.7904    1.8461 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9969    0.4752    2.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -1.8207    2.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.1208    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -2.2250   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -3.6019    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -4.4879   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -3.5779   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -2.9144   -2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -2.3099   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -1.0966   -1.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.9047   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -1.9016   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.3981   -1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    0.3010   -1.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    1.4146   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    2.7095   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    3.9807    0.1322 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0618    3.4148    1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    5.2327   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    4.1481    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -2.3660   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.2614   -2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -2.8984   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.6047    2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5759    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    0.3647   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341   -0.1038    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -0.5953    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8842    1.9207    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9306    4.0832    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348    4.7847    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752    3.3599    2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.0772   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436    1.7297   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.6937    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    0.7117   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -0.1777   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2271    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -3.7484    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -3.7176    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -5.2714   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -5.0225   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -3.9522   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -3.6487   -3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -2.1210   -3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -3.0668   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.2426   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    0.8323   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506    0.2053   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.9351   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.0105    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.4975   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    2.9880   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    2.5006   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.5859    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    3.0639    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    4.2850    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -0.9024   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.6800   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.3576   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -2.2087   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -3.0066    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -3.8823   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -1.5225    2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -0.9033    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.3297    3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.2274    3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
 11 36  1  0
 36 37  1  0
  7  2  1  0
 37  8  1  0
 21 16  1  0
 33 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  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      -4.863   8.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.252   9.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.170  10.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.558  12.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.028  12.328   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.110  11.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.722   9.679   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.804   8.442   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.274   8.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.644   7.382   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.032   5.969   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.498   5.792   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.416   7.029   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       0.950   4.732   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -0.287   3.815   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.187   5.650   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.888   3.468   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.030   1.836   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.656   1.238   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.552  -0.572   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.115  -1.243   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.457   0.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.239   0.728   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.902   0.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.427  -0.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.384   1.103   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.843   1.798   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.339   1.381   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.439   2.459   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.723  -0.110   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.206  -0.524   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.589  -2.016   0.000  0.00  0.00           C+0
HETATM   33  S   UNK     0      10.073  -2.430   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      11.556  -2.843   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.659  -3.913   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.486  -0.946   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.623  -1.188   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   22   26                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   18   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0253848
HETATM    1  C1  UNL     1      -5.873   0.178   0.247  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.873   1.461   1.008  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.007   2.249   1.031  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.062   3.439   1.720  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.929   3.864   2.422  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.787   3.100   2.416  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.775   1.901   1.705  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.589   1.123   1.708  1.00  0.00           N  
HETATM    9  C8  UNL     1      -2.932   0.887   0.440  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.444   0.766   0.772  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.236  -0.412   1.545  1.00  0.00           N  
HETATM   12  S1  UNL     1       0.380  -0.790   1.846  1.00  0.00           S  
HETATM   13  O1  UNL     1       0.997   0.475   2.456  1.00  0.00           O  
HETATM   14  O2  UNL     1       0.561  -1.821   2.928  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.274  -1.121   0.406  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.959  -2.225  -0.457  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.034  -3.602   0.203  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.692  -4.488  -0.973  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.251  -3.578  -2.091  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.458  -2.914  -2.723  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.098  -2.310  -1.501  1.00  0.00           C  
HETATM   22  N3  UNL     1       2.795  -1.097  -1.694  1.00  0.00           N  
HETATM   23  C17 UNL     1       4.192  -0.905  -1.541  1.00  0.00           C  
HETATM   24  O3  UNL     1       4.873  -1.902  -1.204  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.862   0.398  -1.758  1.00  0.00           C  
HETATM   26  N4  UNL     1       6.292   0.301  -1.617  1.00  0.00           N  
HETATM   27  C19 UNL     1       4.375   1.415  -0.719  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.094   2.709  -1.003  1.00  0.00           C  
HETATM   29  S2  UNL     1       4.629   3.981   0.132  1.00  0.00           S  
HETATM   30  C21 UNL     1       5.062   3.415   1.773  1.00  0.00           C  
HETATM   31  O4  UNL     1       5.358   5.233  -0.236  1.00  0.00           O  
HETATM   32  O5  UNL     1       3.134   4.148   0.063  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.255  -2.366  -1.250  1.00  0.00           C  
HETATM   34  C23 UNL     1      -0.677  -1.261  -2.153  1.00  0.00           C  
HETATM   35  C24 UNL     1      -1.473  -2.898  -0.543  1.00  0.00           C  
HETATM   36  C25 UNL     1      -2.160  -0.605   2.606  1.00  0.00           C  
HETATM   37  C26 UNL     1      -3.026   0.576   2.907  1.00  0.00           C  
HETATM   38  H1  UNL     1      -5.423   0.365  -0.746  1.00  0.00           H  
HETATM   39  H2  UNL     1      -6.934  -0.104   0.036  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.349  -0.595   0.831  1.00  0.00           H  
HETATM   41  H4  UNL     1      -7.884   1.921   0.488  1.00  0.00           H  
HETATM   42  H5  UNL     1      -7.931   4.083   1.761  1.00  0.00           H  
HETATM   43  H6  UNL     1      -5.935   4.785   2.971  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.875   3.360   2.933  1.00  0.00           H  
HETATM   45  H8  UNL     1      -3.193  -0.077  -0.031  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.044   1.730  -0.273  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.084   1.694   1.273  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.906   0.712  -0.174  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.288  -0.178  -0.205  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.364  -1.227   0.700  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.091  -3.748   0.553  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.408  -3.718   1.077  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.052  -5.271  -0.730  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.629  -5.023  -1.255  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.492  -3.952  -2.756  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.114  -3.649  -3.227  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.105  -2.121  -3.373  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.872  -3.067  -1.176  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.265  -0.243  -1.980  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.650   0.832  -2.757  1.00  0.00           H  
HETATM   61  H24 UNL     1       6.651   0.205  -0.667  1.00  0.00           H  
HETATM   62  H25 UNL     1       6.816   0.935  -2.253  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.640   1.011   0.277  1.00  0.00           H  
HETATM   64  H27 UNL     1       3.272   1.498  -0.869  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.830   2.988  -2.063  1.00  0.00           H  
HETATM   66  H29 UNL     1       6.180   2.501  -0.968  1.00  0.00           H  
HETATM   67  H30 UNL     1       4.374   2.586   2.020  1.00  0.00           H  
HETATM   68  H31 UNL     1       6.108   3.064   1.724  1.00  0.00           H  
HETATM   69  H32 UNL     1       4.941   4.285   2.450  1.00  0.00           H  
HETATM   70  H33 UNL     1      -1.711  -0.902  -1.853  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.870  -1.680  -3.185  1.00  0.00           H  
HETATM   72  H35 UNL     1      -0.078  -0.358  -2.152  1.00  0.00           H  
HETATM   73  H36 UNL     1      -2.352  -2.209  -0.712  1.00  0.00           H  
HETATM   74  H37 UNL     1      -1.398  -3.007   0.531  1.00  0.00           H  
HETATM   75  H38 UNL     1      -1.832  -3.882  -0.944  1.00  0.00           H  
HETATM   76  H39 UNL     1      -2.762  -1.522   2.359  1.00  0.00           H  
HETATM   77  H40 UNL     1      -1.570  -0.903   3.510  1.00  0.00           H  
HETATM   78  H41 UNL     1      -2.371   1.330   3.422  1.00  0.00           H  
HETATM   79  H42 UNL     1      -3.827   0.227   3.594  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    7
CONECT    3    4   41
CONECT    4    5    5   42
CONECT    5    6   43
CONECT    6    7    7   44
CONECT    7    8
CONECT    8    9   37
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   36
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   16   49   50
CONECT   16   17   21   33
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   33   55
CONECT   20   21   56   57
CONECT   21   22   58
CONECT   22   23   59
CONECT   23   24   24   25
CONECT   25   26   27   60
CONECT   26   61   62
CONECT   27   28   63   64
CONECT   28   29   65   66
CONECT   29   30   31   31   32
CONECT   29   32
CONECT   30   67   68   69
CONECT   33   34   35
CONECT   34   70   71   72
CONECT   35   73   74   75
CONECT   36   37   76   77
CONECT   37   78   79
END

HMDB0253848
     RDKit          3D
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfon...
 79 82  0  0  0  0  0  0  0  0999 V2000
   -5.8729    0.1782    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734    1.4609    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0071    2.2493    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0616    3.4395    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    3.8641    2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867    3.0995    2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754    1.9012    1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    1.1234    1.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    0.8875    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.7655    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -0.4115    1.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -0.7904    1.8461 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.9969    0.4752    2.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -1.8207    2.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.1208    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -2.2250   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -3.6019    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -4.4879   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -3.5779   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -2.9144   -2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -2.3099   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -1.0966   -1.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.9047   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -1.9016   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.3981   -1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    0.3010   -1.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    1.4146   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    2.7095   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    3.9807    0.1322 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0618    3.4148    1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    5.2327   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    4.1481    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -2.3660   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.2614   -2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -2.8984   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.6047    2.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.5759    2.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    0.3647   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9341   -0.1038    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -0.5953    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8842    1.9207    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9306    4.0832    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348    4.7847    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752    3.3599    2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -0.0772   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436    1.7297   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.6937    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    0.7117   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -0.1777   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2271    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -3.7484    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077   -3.7176    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -5.2714   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -5.0225   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920   -3.9522   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -3.6487   -3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -2.1210   -3.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -3.0668   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.2426   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    0.8323   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506    0.2053   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.9351   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    1.0105    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.4975   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    2.9880   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    2.5006   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    2.5859    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    3.0639    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    4.2850    2.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -0.9024   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.6800   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.3576   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -2.2087   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -3.0066    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -3.8823   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -1.5225    2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -0.9033    3.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    1.3297    3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.2274    3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  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
 12 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 19 33  1  0
 33 34  1  0
 33 35  1  0
 11 36  1  0
 36 37  1  0
  7  2  1  0
 37  8  1  0
 21 16  1  0
 33 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulphonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulphonylbutanamide	Generator

Chemical Formula

C₂₆H₄₂N₄O₅S₂

Average Molecular Weight

554.77

Monoisotopic Molecular Weight

554.259662816

IUPAC Name

2-amino-N-[7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide

Traditional Name

2-amino-N-(7,7-dimethyl-1-{[4-(2-methylphenyl)piperazin-1-ylsulfonyl]methyl}bicyclo[2.2.1]heptan-2-yl)-4-methanesulfonylbutanamide

CAS Registry Number

Not Available

SMILES

CC1=CC=CC=C1N1CCN(CC1)S(=O)(=O)CC12CCC(CC1NC(=O)C(N)CCS(C)(=O)=O)C2(C)C

InChI Identifier

InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)

InChI Key

MWIASLNTAGRGGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Alpha-amino acid amide
Phenylpiperazine
N-arylpiperazine
Alpha-amino acid or derivatives
Aromatic monoterpenoid
Norbornane monoterpenoid
Bornane monoterpenoid
Monoterpenoid
Bicyclic monoterpenoid
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Toluene
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid amide
Fatty amide
Fatty acyl
Monocyclic benzene moiety
N-acyl-amine
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfone
Amino acid or derivatives
Tertiary amine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Primary aliphatic amine
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organonitrogen compound
Organooxygen 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	1.56	ALOGPS
logP	0.28	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.92	ChemAxon
pKa (Strongest Basic)	7.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.88 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.95 m³·mol⁻¹	ChemAxon
Polarizability	60.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]-	247.979	30932474
DeepCCS	[M+Na]+	223.404	30932474
AllCCS	[M+H]+	226.1	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	227.1	32859911
AllCCS	[M+Na]+	227.3	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	212.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.0245 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2596.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	170.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	231.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	157.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	581.7 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	546.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	149.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1264.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	550.5 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	1739.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	206.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	144.4 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide	CC1=CC=CC=C1N1CCN(CC1)S(=O)(=O)CC12CCC(CC1NC(=O)C(N)CCS(C)(=O)=O)C2(C)C	6151.6	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide	CC1=CC=CC=C1N1CCN(CC1)S(=O)(=O)CC12CCC(CC1NC(=O)C(N)CCS(C)(=O)=O)C2(C)C	4301.8	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide	CC1=CC=CC=C1N1CCN(CC1)S(=O)(=O)CC12CCC(CC1NC(=O)C(N)CCS(C)(=O)=O)C2(C)C	4637.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C)C3(C)C)CC1	4559.7	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C)C3(C)C)CC1	4519.2	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C)C3(C)C)CC1	5573.2	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(N)CCS(C)(=O)=O)[Si](C)(C)C)C3(C)C)CC1	4412.9	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(N)CCS(C)(=O)=O)[Si](C)(C)C)C3(C)C)CC1	4513.1	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(N)CCS(C)(=O)=O)[Si](C)(C)C)C3(C)C)CC1	6085.8	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C)[Si](C)(C)C)C3(C)C)CC1	4387.6	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C)[Si](C)(C)C)C3(C)C)CC1	4659.9	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C)[Si](C)(C)C)C3(C)C)CC1	5344.5	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)C3(C)C)CC1	4589.2	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)C3(C)C)CC1	4753.6	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)C3(C)C)CC1	5427.1	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,3TMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C3(C)C)CC1	4443.7	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,3TMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C3(C)C)CC1	4882.4	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,3TMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C3(C)C)CC1	5166.2	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TBDMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C(C)(C)C)C3(C)C)CC1	4789.8	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TBDMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C(C)(C)C)C3(C)C)CC1	4804.8	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TBDMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C(C)(C)C)C3(C)C)CC1	5593.8	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TBDMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(N)CCS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	4673.5	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TBDMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(N)CCS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	4791.2	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,1TBDMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(N)CCS(C)(=O)=O)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	6087.0	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TBDMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	4875.8	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TBDMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	5195.7	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TBDMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	5396.8	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TBDMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	4992.4	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TBDMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	5247.6	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,2TBDMS,isomer #2	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	5437.0	Standard polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,3TBDMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	5083.0	Semi standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,3TBDMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	5610.4	Standard non polar	33892256
(2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide,3TBDMS,isomer #1	CC1=CC=CC=C1N1CCN(S(=O)(=O)CC23CCC(CC2N(C(=O)C(CCS(C)(=O)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3(C)C)CC1	5206.4	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

14019685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21476314

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 (2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide (HMDB0253848)

MOL for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

3D MOL for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

3D SDF for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

3D-SDF for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

PDB for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

3D PDB for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

SMILES for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

INCHI for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

Structure for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

3D Structure for HMDB0253848 ((2S)-2-Amino-N-[(1S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized