N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate

C29H33N2O9S- — CID 57363430

IUPACN-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C(=O)C(=O)C(=O)[C@@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CCOC2)cc1
InChIInChI=1S/C29H34N2O9S/c1-39-23-11-13-24(14-12-23)41(37,38)30(18-21-9-5-6-10-21)28(34)27(33)26(32)25(17-20-7-3-2-4-8-20)31(29(35)36)22-15-16-40-19-22/h2-4,7-8,11-14,21-22,25H,5-6,9-10,15-19H2,1H3,(H,35,36)/p-1/t22-,25+/m0/s1
InChIKeyUPLXBDXSJGCENM-WIOPSUGQSA-M
MW585.66 g/mol
LogP1.59
Rot. Bonds12

About N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate

N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate (PubChem CID 57363430) has the molecular formula C29H33N2O9S- and a molecular weight of 585.66 g/mol. Its IUPAC name is N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate.

Molecular Properties

Compound NameN-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
PubChem CID57363430
Molecular FormulaC29H33N2O9S-
Molecular Weight585.66 g/mol
Exact Mass585.19
IUPAC NameN-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC2CCCC2)C(=O)C(=O)C(=O)[C@@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CCOC2)cc1
InChIInChI=1S/C29H34N2O9S/c1-39-23-11-13-24(14-12-23)41(37,38)30(18-21-9-5-6-10-21)28(34)27(33)26(32)25(17-20-7-3-2-4-8-20)31(29(35)36)22-15-16-40-19-22/h2-4,7-8,11-14,21-22,25H,5-6,9-10,15-19H2,1H3,(H,35,36)/p-1/t22-,25+/m0/s1
InChIKeyUPLXBDXSJGCENM-WIOPSUGQSA-M
XLogP1.59
TPSA150.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
CID 57363446
[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57363449
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
CID 57364551
[(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57375158
[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57364598
[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57363503
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-2-(oxocan-4-yl)acetamide
CID 22907074
N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-oxobutyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57363472
4-methoxy-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110752470
oxolan-3-yl N-[1-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-2-methyl-3-phenylpropyl]carbamate
CID 20978894
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868222

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?
The IUPAC name of N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate (CID 57363430) is N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate.
What is the SMILES notation for N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?
The canonical SMILES for N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate is COc1ccc(S(=O)(=O)N(CC2CCCC2)C(=O)C(=O)C(=O)[C@@H](Cc2ccccc2)N(C(=O)[O-])[C@H]2CCOC2)cc1.
What is the InChIKey of N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?
The InChIKey is UPLXBDXSJGCENM-WIOPSUGQSA-M. The full InChI is InChI=1S/C29H34N2O9S/c1-39-23-11-13-24(14-12-23)41(37,38)30(18-21-9-5-6-10-21)28(34)27(33)26(32)25(17-20-7-3-2-4-8-20)31(29(35)36)22-15-16-40-19-22/h2-4,7-8,11-14,21-22,25H,5-6,9-10,15-19H2,1H3,(H,35,36)/p-1/t22-,25+/m0/s1.
What are the key properties of N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?
N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate has a molecular weight of 585.66 g/mol, XLogP of 1.59, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate is sourced from PubChem (CID 57363430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).