(2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C32H38ClN3O4S — CID 125052097

IUPAC(2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c2cccc(C)c2C)cc1
InChIInChI=1S/C32H38ClN3O4S/c1-22-12-18-29(19-13-22)41(39,40)36(30-11-7-8-23(2)24(30)3)21-31(37)35(20-26-14-16-27(33)17-15-26)25(4)32(38)34-28-9-5-6-10-28/h7-8,11-19,25,28H,5-6,9-10,20-21H2,1-4H3,(H,34,38)/t25-/m1/s1
InChIKeyFSAGCCVWQZBVOZ-RUZDIDTESA-N
MW596.19 g/mol
LogP5.94
Rot. Bonds10

About (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125052097) has the molecular formula C32H38ClN3O4S and a molecular weight of 596.19 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125052097
Molecular FormulaC32H38ClN3O4S
Molecular Weight596.19 g/mol
Exact Mass595.23
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c2cccc(C)c2C)cc1
InChIInChI=1S/C32H38ClN3O4S/c1-22-12-18-29(19-13-22)41(39,40)36(30-11-7-8-23(2)24(30)3)21-31(37)35(20-26-14-16-27(33)17-15-26)25(4)32(38)34-28-9-5-6-10-28/h7-8,11-19,25,28H,5-6,9-10,20-21H2,1-4H3,(H,34,38)/t25-/m1/s1
InChIKeyFSAGCCVWQZBVOZ-RUZDIDTESA-N
XLogP5.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.19
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132634839
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050129
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638456
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631093
N-cyclopentyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132628838
N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132631109
(2R)-N-cyclopentyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125050708
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132632304
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061462
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125077243
2-[benzyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132632333
(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125052097) is (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c2cccc(C)c2C)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is FSAGCCVWQZBVOZ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H38ClN3O4S/c1-22-12-18-29(19-13-22)41(39,40)36(30-11-7-8-23(2)24(30)3)21-31(37)35(20-26-14-16-27(33)17-15-26)25(4)32(38)34-28-9-5-6-10-28/h7-8,11-19,25,28H,5-6,9-10,20-21H2,1-4H3,(H,34,38)/t25-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 596.19 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125052097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).