[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H39N3O7S — CID 22868222

IUPAC[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C29H39N3O7S/c1-21(33)30-24-11-13-26(14-12-24)40(36,37)32(18-23-9-5-6-10-23)19-28(34)27(17-22-7-3-2-4-8-22)31-29(35)39-25-15-16-38-20-25/h2-4,7-8,11-14,23,25,27-28,34H,5-6,9-10,15-20H2,1H3,(H,30,33)(H,31,35)/t25-,27?,28-/m0/s1
InChIKeyLWVSTGBPHSUXCW-IQGAQJDESA-N
MW573.71 g/mol
LogP3.31
Rot. Bonds12

About [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 22868222) has the molecular formula C29H39N3O7S and a molecular weight of 573.71 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID22868222
Molecular FormulaC29H39N3O7S
Molecular Weight573.71 g/mol
Exact Mass573.25
IUPAC Name[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C29H39N3O7S/c1-21(33)30-24-11-13-26(14-12-24)40(36,37)32(18-23-9-5-6-10-23)19-28(34)27(17-22-7-3-2-4-8-22)31-29(35)39-25-15-16-38-20-25/h2-4,7-8,11-14,23,25,27-28,34H,5-6,9-10,15-20H2,1H3,(H,30,33)(H,31,35)/t25-,27?,28-/m0/s1
InChIKeyLWVSTGBPHSUXCW-IQGAQJDESA-N
XLogP3.31
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20978840
[(3S)-oxolan-3-yl] N-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54367113
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 59061845
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59061839
[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54574691
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3013373
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,3,5,6-tetradeuterio-4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 46703664
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 22868222) is [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(=O)Nc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is LWVSTGBPHSUXCW-IQGAQJDESA-N. The full InChI is InChI=1S/C29H39N3O7S/c1-21(33)30-24-11-13-26(14-12-24)40(36,37)32(18-23-9-5-6-10-23)19-28(34)27(17-22-7-3-2-4-8-22)31-29(35)39-25-15-16-38-20-25/h2-4,7-8,11-14,23,25,27-28,34H,5-6,9-10,15-20H2,1H3,(H,30,33)(H,31,35)/t25-,27?,28-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 573.71 g/mol, XLogP of 3.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22868222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).