[(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate

C30H42N2O8S — CID 70130694

IUPAC[(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(NC(=O)O[C@H]2CCOC2)[C@@H](C)O)cc1CC(C)(C)CCC(C)=O
InChIInChI=1S/C30H42N2O8S/c1-21(33)13-15-30(3,4)18-24-17-26(11-12-27(24)38-5)41(36,37)32(19-23-9-7-6-8-10-23)28(22(2)34)31-29(35)40-25-14-16-39-20-25/h6-12,17,22,25,28,34H,13-16,18-20H2,1-5H3,(H,31,35)/t22-,25+,28?/m1/s1
InChIKeyCFFGRPDMQXLHGR-NISFJFIFSA-N
MW590.74 g/mol
LogP4.05
Rot. Bonds14

About [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate

[(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate (PubChem CID 70130694) has the molecular formula C30H42N2O8S and a molecular weight of 590.74 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
PubChem CID70130694
Molecular FormulaC30H42N2O8S
Molecular Weight590.74 g/mol
Exact Mass590.27
IUPAC Name[(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(NC(=O)O[C@H]2CCOC2)[C@@H](C)O)cc1CC(C)(C)CCC(C)=O
InChIInChI=1S/C30H42N2O8S/c1-21(33)13-15-30(3,4)18-24-17-26(11-12-27(24)38-5)41(36,37)32(19-23-9-7-6-8-10-23)28(22(2)34)31-29(35)40-25-14-16-39-20-25/h6-12,17,22,25,28,34H,13-16,18-20H2,1-5H3,(H,31,35)/t22-,25+,28?/m1/s1
InChIKeyCFFGRPDMQXLHGR-NISFJFIFSA-N
XLogP4.05
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxoheptyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 21356705
1,3-dioxan-5-yl N-[1-[benzyl-(3-cyclopentyloxy-4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate
CID 70034892
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(1S,2R)-1-[benzyl-[3-(2,2-dimethyl-5-nitrosohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 91074904
[(1S,2R)-1-[benzyl-[3-(4-cyano-2-methylbutyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamic acid
CID 21356813
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87889654
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
tert-butyl N-[(1S,2R)-1-[benzyl-[3-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 69224584
[(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-[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)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3013373
methyl (2S)-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3-phenylpropanoate
CID 11346891

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate (CID 70130694) is [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate is COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(NC(=O)O[C@H]2CCOC2)[C@@H](C)O)cc1CC(C)(C)CCC(C)=O.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate?
The InChIKey is CFFGRPDMQXLHGR-NISFJFIFSA-N. The full InChI is InChI=1S/C30H42N2O8S/c1-21(33)13-15-30(3,4)18-24-17-26(11-12-27(24)38-5)41(36,37)32(19-23-9-7-6-8-10-23)28(22(2)34)31-29(35)40-25-14-16-39-20-25/h6-12,17,22,25,28,34H,13-16,18-20H2,1-5H3,(H,31,35)/t22-,25+,28?/m1/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate?
[(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate has a molecular weight of 590.74 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(2R)-1-[benzyl-[3-(2,2-dimethyl-5-oxohexyl)-4-methoxyphenyl]sulfonylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 70130694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).