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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:56:34 UTC

Update Date

2021-09-26 23:01:09 UTC

HMDB ID

HMDB0249976

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

Description

N-[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-{[hydroxy(morpholin-4-yl)methylidene]amino}-3-phenylpropanimidic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-{[hydroxy(morpholin-4-yl)methylidene]amino}-3-phenylpropanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(2s)-1-[[(e,3s)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide 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


  Mrv1652309112108562D          

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 35 40  1  0  0  0  0
M  END

HMDB0249976
     RDKit          3D
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-...
 75 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112108562D          

 40 43  0  0  0  0            999 V2000
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    6.9829   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -8.6329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -9.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204  -10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954  -10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -10.0618    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 30 21  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249976

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC(CCC1=CC=CC=C1)C=CS(=O)(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H35N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,18,23,27,29H,16-17,19-22,24H2,(H,32,35)(H,33,36)

> <INCHI_KEY>
HSZIWISHLSFWJO-UHFFFAOYSA-N

> <FORMULA>
C31H35N3O5S

> <MOLECULAR_WEIGHT>
561.7

> <EXACT_MASS>
561.229742413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.541312098013215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.896314448666666

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.815100162849639

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.897500885077399

> <JCHEM_PKA_STRONGEST_BASIC>
-2.016817754790356

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
155.24749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-(morpholine-4-carbonylamino)-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249976
     RDKit          3D
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-...
 75 78  0  0  0  0  0  0  0  0999 V2000
   -0.4562   -0.8919    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.0000   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.6421   -1.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    0.3422   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.1102   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.5074   -1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -1.1802   -0.5611 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7147   -1.0841    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -0.3972   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -2.8347   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -3.8322   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -5.1522   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526   -5.4186   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   -4.3861   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -3.0922   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.6212   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.8605    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    3.0594    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    4.2536    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    5.3774    2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    5.2623    3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    4.0690    3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    2.9366    2.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.1045   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    1.1508   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    1.1408   -2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.9822   -3.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    1.8915   -4.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    0.9078   -5.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    0.0518   -5.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    0.1362   -3.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.0117    0.6076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.1477    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.1024    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.3093    2.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333   -2.5058    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.6730    3.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3317   -1.5402    4.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107   -0.3475    4.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -0.2371    3.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    1.3720   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -0.4692   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.4784   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.6510   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -3.6245   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -5.9701   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -6.4638   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691   -4.6200   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415   -2.2864   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    2.4713   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    1.5629    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    1.8594    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    0.9562    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    4.3270    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    6.3537    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    6.1488    3.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.9863    4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    2.0035    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.9332   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    1.2389   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    2.1877   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    2.8122   -3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    2.5652   -5.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512    0.8029   -6.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -0.7274   -5.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.5734   -3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.8108    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -3.3802    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -2.5208    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920   -3.3857    4.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082   -3.2011    3.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797   -0.2939    3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.4687    4.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.3444    3.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    0.7673    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  2 24  1  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
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 15 10  1  0
 23 18  1  0
 31 26  1  0
 40 35  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 36 68  1  0
 36 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  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       1.485  -9.446   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.715  -8.113   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.485  -6.779   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.025  -6.779   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.795  -8.113   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.025  -9.446   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.795 -10.780   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.025 -12.114   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       5.335 -10.780   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.105 -12.114   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -13.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.105 -14.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.645 -14.781   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415 -16.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.645 -17.448   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.105 -17.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -16.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.645 -12.114   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.415 -10.780   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       8.415 -13.447   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.955 -13.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.725 -12.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.955 -10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.725  -9.446   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.955  -8.113   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.725  -6.779   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.265  -6.779   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.035  -8.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.265  -9.446   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.725 -14.781   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.265 -14.781   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0      13.035 -16.115   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      11.701 -16.885   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.368 -15.345   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.805 -17.448   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.345 -17.448   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.115 -18.782   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.345 -20.116   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.805 -20.116   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.035 -18.782   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   21   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0249976
HETATM    1  O1  UNL     1      -0.456  -0.892   0.377  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.798  -0.000  -0.537  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.276   0.642  -1.116  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.677   0.342  -0.745  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.490   0.110  -1.949  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.643  -0.507  -1.949  1.00  0.00           C  
HETATM    7  S1  UNL     1       4.463  -1.180  -0.561  1.00  0.00           S  
HETATM    8  O2  UNL     1       3.715  -1.084   0.707  1.00  0.00           O  
HETATM    9  O3  UNL     1       5.756  -0.397  -0.360  1.00  0.00           O  
HETATM   10  C5  UNL     1       4.929  -2.835  -0.894  1.00  0.00           C  
HETATM   11  C6  UNL     1       4.061  -3.832  -0.581  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.432  -5.152  -0.848  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.653  -5.419  -1.414  1.00  0.00           C  
HETATM   14  C9  UNL     1       6.506  -4.386  -1.718  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.154  -3.092  -1.462  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.193   1.621  -0.082  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.301   1.860   1.112  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.649   3.059   1.887  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.065   4.254   1.534  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.386   5.377   2.262  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.269   5.262   3.303  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.834   4.069   3.633  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.536   2.937   2.931  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.223   0.104  -0.722  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.813   1.151  -1.544  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.474   1.141  -2.960  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.631   1.982  -3.605  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.353   1.892  -4.953  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.945   0.908  -5.716  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.803   0.052  -5.062  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.080   0.136  -3.732  1.00  0.00           C  
HETATM   32  N2  UNL     1      -2.865   0.012   0.608  1.00  0.00           N  
HETATM   33  C27 UNL     1      -3.583  -1.148   0.958  1.00  0.00           C  
HETATM   34  O4  UNL     1      -3.661  -2.102   0.105  1.00  0.00           O  
HETATM   35  N3  UNL     1      -4.226  -1.309   2.212  1.00  0.00           N  
HETATM   36  C28 UNL     1      -4.933  -2.506   2.508  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.310  -2.673   3.939  1.00  0.00           C  
HETATM   38  O5  UNL     1      -5.332  -1.540   4.703  1.00  0.00           O  
HETATM   39  C30 UNL     1      -5.411  -0.347   4.027  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.148  -0.237   3.169  1.00  0.00           C  
HETATM   41  H1  UNL     1       0.202   1.372  -1.824  1.00  0.00           H  
HETATM   42  H2  UNL     1       1.622  -0.469  -0.028  1.00  0.00           H  
HETATM   43  H3  UNL     1       2.098   0.478  -2.891  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.208  -0.651  -2.894  1.00  0.00           H  
HETATM   45  H5  UNL     1       3.098  -3.625  -0.134  1.00  0.00           H  
HETATM   46  H6  UNL     1       3.769  -5.970  -0.614  1.00  0.00           H  
HETATM   47  H7  UNL     1       5.921  -6.464  -1.614  1.00  0.00           H  
HETATM   48  H8  UNL     1       7.469  -4.620  -2.167  1.00  0.00           H  
HETATM   49  H9  UNL     1       6.842  -2.286  -1.709  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.071   2.471  -0.777  1.00  0.00           H  
HETATM   51  H11 UNL     1       3.258   1.563   0.176  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.256   1.859   0.754  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.425   0.956   1.771  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.369   4.327   0.706  1.00  0.00           H  
HETATM   55  H15 UNL     1       0.938   6.354   2.008  1.00  0.00           H  
HETATM   56  H16 UNL     1       2.514   6.149   3.866  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.533   3.986   4.461  1.00  0.00           H  
HETATM   58  H18 UNL     1       3.000   2.004   3.218  1.00  0.00           H  
HETATM   59  H19 UNL     1      -2.577  -0.933  -1.183  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.935   1.239  -1.414  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.477   2.188  -1.174  1.00  0.00           H  
HETATM   62  H22 UNL     1      -1.120   2.812  -3.082  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.679   2.565  -5.466  1.00  0.00           H  
HETATM   64  H24 UNL     1      -1.751   0.803  -6.790  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.274  -0.727  -5.655  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.765  -0.573  -3.290  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.767   0.811   1.251  1.00  0.00           H  
HETATM   68  H28 UNL     1      -4.321  -3.380   2.141  1.00  0.00           H  
HETATM   69  H29 UNL     1      -5.862  -2.521   1.867  1.00  0.00           H  
HETATM   70  H30 UNL     1      -4.592  -3.386   4.398  1.00  0.00           H  
HETATM   71  H31 UNL     1      -6.308  -3.201   3.966  1.00  0.00           H  
HETATM   72  H32 UNL     1      -6.280  -0.294   3.339  1.00  0.00           H  
HETATM   73  H33 UNL     1      -5.408   0.469   4.763  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.253  -0.344   3.824  1.00  0.00           H  
HETATM   75  H35 UNL     1      -4.168   0.767   2.730  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4   41
CONECT    4    5   16   42
CONECT    5    6    6   43
CONECT    6    7   44
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   15
CONECT   11   12   45
CONECT   12   13   13   46
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   19   23
CONECT   19   20   54
CONECT   20   21   21   55
CONECT   21   22   56
CONECT   22   23   23   57
CONECT   23   58
CONECT   24   25   32   59
CONECT   25   26   60   61
CONECT   26   27   27   31
CONECT   27   28   62
CONECT   28   29   29   63
CONECT   29   30   64
CONECT   30   31   31   65
CONECT   31   66
CONECT   32   33   67
CONECT   33   34   34   35
CONECT   35   36   40
CONECT   36   37   68   69
CONECT   37   38   70   71
CONECT   38   39
CONECT   39   40   72   73
CONECT   40   74   75
END

HMDB0249976
     RDKit          3D
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-...
 75 78  0  0  0  0  0  0  0  0999 V2000
   -0.4562   -0.8919    0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -0.0000   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.6421   -1.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    0.3422   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.1102   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.5074   -1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -1.1802   -0.5611 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7147   -1.0841    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557   -0.3972   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -2.8347   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -3.8322   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -5.1522   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526   -5.4186   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   -4.3861   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -3.0922   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.6212   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.8605    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    3.0594    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    4.2536    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    5.3774    2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    5.2623    3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    4.0690    3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    2.9366    2.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.1045   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    1.1508   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    1.1408   -2.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    1.9822   -3.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    1.8915   -4.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    0.9078   -5.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026    0.0518   -5.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    0.1362   -3.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.0117    0.6076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.1477    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.1024    0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -1.3093    2.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333   -2.5058    2.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.6730    3.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3317   -1.5402    4.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107   -0.3475    4.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -0.2371    3.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    1.3720   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -0.4692   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    0.4784   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.6510   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -3.6245   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -5.9701   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -6.4638   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691   -4.6200   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8415   -2.2864   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    2.4713   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    1.5629    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558    1.8594    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    0.9562    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    4.3270    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    6.3537    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    6.1488    3.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.9863    4.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    2.0035    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.9332   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    1.2389   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    2.1877   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    2.8122   -3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    2.5652   -5.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512    0.8029   -6.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -0.7274   -5.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.5734   -3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.8108    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -3.3802    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -2.5208    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5920   -3.3857    4.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082   -3.2011    3.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797   -0.2939    3.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    0.4687    4.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.3444    3.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    0.7673    2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  2 24  1  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
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 15 10  1  0
 23 18  1  0
 31 26  1  0
 40 35  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 36 68  1  0
 36 69  1  0
 37 70  1  0
 37 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-{[hydroxy(morpholin-4-yl)methylidene]amino}-3-phenylpropanimidate	Generator
N-[1-(Benzenesulphonyl)-5-phenylpent-1-en-3-yl]-2-{[hydroxy(morpholin-4-yl)methylidene]amino}-3-phenylpropanimidate	Generator
N-[1-(Benzenesulphonyl)-5-phenylpent-1-en-3-yl]-2-{[hydroxy(morpholin-4-yl)methylidene]amino}-3-phenylpropanimidic acid	Generator
N-[(2S)-1-[[(e,3S)-1-(Benzenesulphonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide	Generator

Chemical Formula

C₃₁H₃₅N₃O₅S

Average Molecular Weight

561.7

Monoisotopic Molecular Weight

561.229742413

IUPAC Name

N-[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanamide

Traditional Name

N-[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-(morpholine-4-carbonylamino)-3-phenylpropanamide

CAS Registry Number

Not Available

SMILES

O=C(NC(CCC1=CC=CC=C1)C=CS(=O)(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1

InChI Identifier

InChI=1S/C31H35N3O5S/c35-30(29(24-26-12-6-2-7-13-26)33-31(36)34-19-21-39-22-20-34)32-27(17-16-25-10-4-1-5-11-25)18-23-40(37,38)28-14-8-3-9-15-28/h1-15,18,23,27,29H,16-17,19-22,24H2,(H,32,35)(H,33,36)

InChI Key

HSZIWISHLSFWJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Benzenesulfonyl group
Morpholine-4-carboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxazinane
Morpholine
Fatty amide
Monocyclic benzene moiety
Sulfonyl
Sulfone
Urea
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.14	ALOGPS
logP	3.9	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	155.25 m³·mol⁻¹	ChemAxon
Polarizability	59.54 Å³	ChemAxon
Number of Rings	4	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+H]+	216.603	30932474
DeepCCS	[M-H]-	214.207	30932474
DeepCCS	[M-2H]-	247.091	30932474
DeepCCS	[M+Na]+	222.515	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide	O=C(NC(CCC1=CC=CC=C1)C=CS(=O)(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1	6575.8	Standard polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide	O=C(NC(CCC1=CC=CC=C1)C=CS(=O)(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1	3346.3	Standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide	O=C(NC(CCC1=CC=CC=C1)C=CS(=O)(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1	4894.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	4669.3	Semi standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	3899.2	Standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	6050.7	Standard polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)N1CCOCC1)C(CC1=CC=CC=C1)C(=O)NC(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	4556.2	Semi standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)N1CCOCC1)C(CC1=CC=CC=C1)C(=O)NC(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	3875.1	Standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)N1CCOCC1)C(CC1=CC=CC=C1)C(=O)NC(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	5934.2	Standard polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)N1CCOCC1)[Si](C)(C)C)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	4435.8	Semi standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)N1CCOCC1)[Si](C)(C)C)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	3976.6	Standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)N1CCOCC1)[Si](C)(C)C)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	5641.0	Standard polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	4916.2	Semi standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	4122.8	Standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	6006.3	Standard polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)N1CCOCC1)C(CC1=CC=CC=C1)C(=O)NC(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	4801.7	Semi standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)N1CCOCC1)C(CC1=CC=CC=C1)C(=O)NC(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	4088.3	Standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)N1CCOCC1)C(CC1=CC=CC=C1)C(=O)NC(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	5886.8	Standard polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)N1CCOCC1)[Si](C)(C)C(C)(C)C)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	4912.8	Semi standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)N1CCOCC1)[Si](C)(C)C(C)(C)C)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	4426.6	Standard non polar	33892256
N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)N1CCOCC1)[Si](C)(C)C(C)(C)C)C(C=CS(=O)(=O)C1=CC=CC=C1)CCC1=CC=CC=C1	5558.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide 10V, Negative-QTOF	splash10-03di-0000090000-3da6bd7cc2bdd0f84e7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide 20V, Negative-QTOF	splash10-0006-2900010000-81a3f25519dc4c2165d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide 40V, Negative-QTOF	splash10-0006-9805010000-e59fd10b6240629b5660	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide 10V, Positive-QTOF	splash10-03di-0000090000-b28a1606e03916ab8f44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide 20V, Positive-QTOF	splash10-03dl-4664960000-b90d448642390acae5fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide 40V, Positive-QTOF	splash10-03fr-5900010000-3e4a89d79ef831effb8e	2021-10-12	Wishart Lab	View Spectrum

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (HMDB0249976)

MOL for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

3D MOL for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

3D SDF for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

3D-SDF for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

PDB for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

3D PDB for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

SMILES for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

INCHI for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

Structure for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

3D Structure for HMDB0249976 (N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra