[(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C30H41N3O7S — CID 22868221

IUPAC[(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)Nc1ccc(CC2CCCCC2)c(C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)c1S(N)(=O)=O
InChIInChI=1S/C30H41N3O7S/c1-20(34)32-26-13-12-23(16-21-8-4-2-5-9-21)25(29(26)41(31,37)38)18-28(35)27(17-22-10-6-3-7-11-22)33-30(36)40-24-14-15-39-19-24/h3,6-7,10-13,21,24,27-28,35H,2,4-5,8-9,14-19H2,1H3,(H,32,34)(H,33,36)(H2,31,37,38)/t24-,27?,28-/m0/s1
InChIKeyDMMRRYONTFFESG-VVENGHIQSA-N
MW587.74 g/mol
LogP3.44
Rot. Bonds11

About [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 22868221) has the molecular formula C30H41N3O7S and a molecular weight of 587.74 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID22868221
Molecular FormulaC30H41N3O7S
Molecular Weight587.74 g/mol
Exact Mass587.27
IUPAC Name[(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(=O)Nc1ccc(CC2CCCCC2)c(C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)c1S(N)(=O)=O
InChIInChI=1S/C30H41N3O7S/c1-20(34)32-26-13-12-23(16-21-8-4-2-5-9-21)25(29(26)41(31,37)38)18-28(35)27(17-22-10-6-3-7-11-22)33-30(36)40-24-14-15-39-19-24/h3,6-7,10-13,21,24,27-28,35H,2,4-5,8-9,14-19H2,1H3,(H,32,34)(H,33,36)(H2,31,37,38)/t24-,27?,28-/m0/s1
InChIKeyDMMRRYONTFFESG-VVENGHIQSA-N
XLogP3.44
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.74
LogP ≤ 53.44
H-Bond Donors ≤ 54
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
oxolan-3-yl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997110
[(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
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
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-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
methyl (2S)-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3-phenylpropanoate
CID 11346891
[(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-[6-[(3-amino-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-benzyl-1-cyclohexyl-3-hydroxy-6-oxohexan-2-yl]carbamate
CID 70048183
oxolan-3-yl N-[4-[(3-amino-1,2-benzoxazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10030356
oxolan-3-yl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphorosooxybutan-2-yl]carbamate
CID 90908526

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 22868221) is [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(=O)Nc1ccc(CC2CCCCC2)c(C[C@H](O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)c1S(N)(=O)=O.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is DMMRRYONTFFESG-VVENGHIQSA-N. The full InChI is InChI=1S/C30H41N3O7S/c1-20(34)32-26-13-12-23(16-21-8-4-2-5-9-21)25(29(26)41(31,37)38)18-28(35)27(17-22-10-6-3-7-11-22)33-30(36)40-24-14-15-39-19-24/h3,6-7,10-13,21,24,27-28,35H,2,4-5,8-9,14-19H2,1H3,(H,32,34)(H,33,36)(H2,31,37,38)/t24-,27?,28-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 587.74 g/mol, XLogP of 3.44, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(3S)-4-[3-acetamido-6-(cyclohexylmethyl)-2-sulfamoylphenyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22868221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).