(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C38H42ClN3O4S — CID 125093338

IUPAC(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C38H42ClN3O4S/c1-27-17-21-34(22-18-27)47(45,46)42(33-20-19-29(3)35(39)24-33)26-37(43)41(25-31-14-8-7-11-28(31)2)36(23-30-12-5-4-6-13-30)38(44)40-32-15-9-10-16-32/h4-8,11-14,17-22,24,32,36H,9-10,15-16,23,25-26H2,1-3H3,(H,40,44)/t36-/m1/s1
InChIKeyLDWOEKFHDSQDPP-PSXMRANNSA-N
MW672.29 g/mol
LogP7.16
Rot. Bonds12

About (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125093338) has the molecular formula C38H42ClN3O4S and a molecular weight of 672.29 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125093338
Molecular FormulaC38H42ClN3O4S
Molecular Weight672.29 g/mol
Exact Mass671.26
IUPAC Name(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C38H42ClN3O4S/c1-27-17-21-34(22-18-27)47(45,46)42(33-20-19-29(3)35(39)24-33)26-37(43)41(25-31-14-8-7-11-28(31)2)36(23-30-12-5-4-6-13-30)38(44)40-32-15-9-10-16-32/h4-8,11-14,17-22,24,32,36H,9-10,15-16,23,25-26H2,1-3H3,(H,40,44)/t36-/m1/s1
InChIKeyLDWOEKFHDSQDPP-PSXMRANNSA-N
XLogP7.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.29
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide 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

(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596519
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591197
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637313
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578532
(2R)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125076007
(2R)-N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125101728
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132642879
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076851
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248234
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175938
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175991
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100601675

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125093338) is (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is LDWOEKFHDSQDPP-PSXMRANNSA-N. The full InChI is InChI=1S/C38H42ClN3O4S/c1-27-17-21-34(22-18-27)47(45,46)42(33-20-19-29(3)35(39)24-33)26-37(43)41(25-31-14-8-7-11-28(31)2)36(23-30-12-5-4-6-13-30)38(44)40-32-15-9-10-16-32/h4-8,11-14,17-22,24,32,36H,9-10,15-16,23,25-26H2,1-3H3,(H,40,44)/t36-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 672.29 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125093338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).