N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide

C27H38N2O6S — CID 15948030

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H38N2O6S/c1-5-22(30)11-16-27(32)28-25(17-21-9-7-6-8-10-21)26(31)19-29(18-20(2)3)36(33,34)24-14-12-23(35-4)13-15-24/h6-10,12-15,20,25-26,31H,5,11,16-19H2,1-4H3,(H,28,32)/t25-,26+/m0/s1
InChIKeyODHPWNPECYPNFQ-IZZNHLLZSA-N
MW518.68 g/mol
LogP3.19
Rot. Bonds15

About N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide (PubChem CID 15948030) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide
PubChem CID15948030
Molecular FormulaC27H38N2O6S
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide
SMILESCCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H38N2O6S/c1-5-22(30)11-16-27(32)28-25(17-21-9-7-6-8-10-21)26(31)19-29(18-20(2)3)36(33,34)24-14-12-23(35-4)13-15-24/h6-10,12-15,20,25-26,31H,5,11,16-19H2,1-4H3,(H,28,32)/t25-,26+/m0/s1
InChIKeyODHPWNPECYPNFQ-IZZNHLLZSA-N
XLogP3.19
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide (CID 15948030) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide is CCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide?
The InChIKey is ODHPWNPECYPNFQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-5-22(30)11-16-27(32)28-25(17-21-9-7-6-8-10-21)26(31)19-29(18-20(2)3)36(33,34)24-14-12-23(35-4)13-15-24/h6-10,12-15,20,25-26,31H,5,11,16-19H2,1-4H3,(H,28,32)/t25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide has a molecular weight of 518.68 g/mol, XLogP of 3.19, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-oxohexanamide is sourced from PubChem (CID 15948030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).