[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H38N2O7S — CID 22868228

IUPAC[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C28H38N2O7S/c1-35-23-11-13-25(14-12-23)38(33,34)30(18-22-9-5-6-10-22)19-27(31)26(17-21-7-3-2-4-8-21)29-28(32)37-24-15-16-36-20-24/h2-4,7-8,11-14,22,24,26-27,31H,5-6,9-10,15-20H2,1H3,(H,29,32)/t24-,26?,27-/m0/s1
InChIKeyZQUDHBMLXPGCHF-VNBODJOOSA-N
MW546.69 g/mol
LogP3.36
Rot. Bonds12

About [(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 22868228) has the molecular formula C28H38N2O7S and a molecular weight of 546.69 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID22868228
Molecular FormulaC28H38N2O7S
Molecular Weight546.69 g/mol
Exact Mass546.24
IUPAC Name[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C28H38N2O7S/c1-35-23-11-13-25(14-12-23)38(33,34)30(18-22-9-5-6-10-22)19-27(31)26(17-21-7-3-2-4-8-21)29-28(32)37-24-15-16-36-20-24/h2-4,7-8,11-14,22,24,26-27,31H,5-6,9-10,15-20H2,1H3,(H,29,32)/t24-,26?,27-/m0/s1
InChIKeyZQUDHBMLXPGCHF-VNBODJOOSA-N
XLogP3.36
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
[(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-[(3S)-4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54367113
oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973937
(4,4-dioxo-1,7,4-dioxathiecan-9-yl) N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023943
[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(4-butoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 70930685
[(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-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepin-4-yl N-[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 45102438
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
CID 75986261
oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20978840

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 22868228) is [(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(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-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is ZQUDHBMLXPGCHF-VNBODJOOSA-N. The full InChI is InChI=1S/C28H38N2O7S/c1-35-23-11-13-25(14-12-23)38(33,34)30(18-22-9-5-6-10-22)19-27(31)26(17-21-7-3-2-4-8-21)29-28(32)37-24-15-16-36-20-24/h2-4,7-8,11-14,22,24,26-27,31H,5-6,9-10,15-20H2,1H3,(H,29,32)/t24-,26?,27-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 546.69 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22868228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).