[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate

C30H38N4O6S — CID 56836949

IUPAC[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccc(-c2ccncc2)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C30H38N4O6S/c1-21(2)18-34(41(37,38)27-9-7-25(31)8-10-27)19-29(35)28(33-30(36)40-26-13-16-39-20-26)17-22-3-5-23(6-4-22)24-11-14-32-15-12-24/h3-12,14-15,21,26,28-29,35H,13,16-20,31H2,1-2H3,(H,33,36)/t26-,28-,29+/m0/s1
InChIKeyWIHCJOKVWRSJFY-PIZZNKLWSA-N
MW582.72 g/mol
LogP3.46
Rot. Bonds12

About [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate (PubChem CID 56836949) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate
PubChem CID56836949
Molecular FormulaC30H38N4O6S
Molecular Weight582.72 g/mol
Exact Mass582.25
IUPAC Name[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccc(-c2ccncc2)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C30H38N4O6S/c1-21(2)18-34(41(37,38)27-9-7-25(31)8-10-27)19-29(35)28(33-30(36)40-26-13-16-39-20-26)17-22-3-5-23(6-4-22)24-11-14-32-15-12-24/h3-12,14-15,21,26,28-29,35H,13,16-20,31H2,1-2H3,(H,33,36)/t26-,28-,29+/m0/s1
InChIKeyWIHCJOKVWRSJFY-PIZZNKLWSA-N
XLogP3.46
TPSA144.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-1-[[4-(3-pyridyl)phenyl]methyl]propyl]carbamate
CID 56836948
4-Amino-N-[(1S)-5-({[benzyl(pyridin-3-ylmethyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513761
4-Amino-N-[(1S)-5-({[benzyl(pyridin-4-ylmethyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513763
[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]-1-[[4-(3-pyridyl)phenyl]methyl]propyl]carbamate
CID 56836931
[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]-1-[[4-(4-pyridyl)phenyl]methyl]propyl]carbamate
CID 56836947
(4-{4-[2-((R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenylsulfamoyl}-phenyl)-carbamic acid hexyl ester
CID 44335589
methyl N-[(1S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(3-pyridylmethyl)amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
CID 71589810
BMS-232632 & Amprenavir
CID 465203
3-pyridylmethyl N-[(1S,2R)-3-[benzenesulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate
CID 508313
Carbamic acid, [(1S,2R)-3-[[[4-(2-pyrazinyl)phenyl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester
CID 16077067
Carbamic acid, [(1S,2R)-3-[[[4-(4-pyridinyl)phenyl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester
CID 16077068
4-Amino-N-[(1S)-5-({[(4-fluorobenzyl)(pyridin-3-ylmethyl)amino]carbonyl}amino)-1-(hydroxymethyl)pentyl]-N-isobutylbenzenesulfonamide
CID 513781

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate (CID 56836949) is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(-c2ccncc2)cc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate?
The InChIKey is WIHCJOKVWRSJFY-PIZZNKLWSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-21(2)18-34(41(37,38)27-9-7-25(31)8-10-27)19-29(35)28(33-30(36)40-26-13-16-39-20-26)17-22-3-5-23(6-4-22)24-11-14-32-15-12-24/h3-12,14-15,21,26,28-29,35H,13,16-20,31H2,1-2H3,(H,33,36)/t26-,28-,29+/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate has a molecular weight of 582.72 g/mol, XLogP of 3.46, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-(4-pyridin-4-ylphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 56836949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).