[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid

C31H38N4O6S — CID 57373314

IUPAC[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)[C@H](Cc2ccccc2)N(Cc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C31H38N4O6S/c1-23(36)33-27-13-15-28(16-14-27)42(40,41)34(20-25-10-5-6-11-25)22-30(37)29(18-24-8-3-2-4-9-24)35(31(38)39)21-26-12-7-17-32-19-26/h2-4,7-9,12-17,19,25,29-30,37H,5-6,10-11,18,20-22H2,1H3,(H,33,36)(H,38,39)/t29-,30+/m0/s1
InChIKeyKLGJUJPOEBFFCS-XZWHSSHBSA-N
MW594.73 g/mol
LogP4.37
Rot. Bonds13

About [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid

[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid (PubChem CID 57373314) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid
PubChem CID57373314
Molecular FormulaC31H38N4O6S
Molecular Weight594.73 g/mol
Exact Mass594.25
IUPAC Name[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)[C@H](Cc2ccccc2)N(Cc2cccnc2)C(=O)O)cc1
InChIInChI=1S/C31H38N4O6S/c1-23(36)33-27-13-15-28(16-14-27)42(40,41)34(20-25-10-5-6-11-25)22-30(37)29(18-24-8-3-2-4-9-24)35(31(38)39)21-26-12-7-17-32-19-26/h2-4,7-9,12-17,19,25,29-30,37H,5-6,10-11,18,20-22H2,1H3,(H,33,36)(H,38,39)/t29-,30+/m0/s1
InChIKeyKLGJUJPOEBFFCS-XZWHSSHBSA-N
XLogP4.37
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.73
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868222
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
benzyl-[(3R)-4-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 56611539
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57273465
benzyl-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 23385512
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770
methyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
CID 1119907
1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 87075137
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139944028

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid?
The IUPAC name of [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid (CID 57373314) is [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid?
The canonical SMILES for [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid is CC(=O)Nc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)[C@H](Cc2ccccc2)N(Cc2cccnc2)C(=O)O)cc1.
What is the InChIKey of [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid?
The InChIKey is KLGJUJPOEBFFCS-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-23(36)33-27-13-15-28(16-14-27)42(40,41)34(20-25-10-5-6-11-25)22-30(37)29(18-24-8-3-2-4-9-24)35(31(38)39)21-26-12-7-17-32-19-26/h2-4,7-9,12-17,19,25,29-30,37H,5-6,10-11,18,20-22H2,1H3,(H,33,36)(H,38,39)/t29-,30+/m0/s1.
What are the key properties of [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid?
[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid has a molecular weight of 594.73 g/mol, XLogP of 4.37, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid is sourced from PubChem (CID 57373314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).