(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C38H42ClN3O4S — CID 100500340

About (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100500340) has the molecular formula C38H42ClN3O4S and a molecular weight of 672.29 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100500340
• Molecular Formula: C38H42ClN3O4S
• Molecular Weight: 672.29 g/mol
• Exact Mass: 671.26
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C38H42ClN3O4S/c1-27-16-20-35(21-17-27)47(45,46)42(34-19-18-28(2)29(3)22-34)26-37(43)41(25-31-12-9-13-32(39)23-31)36(24-30-10-5-4-6-11-30)38(44)40-33-14-7-8-15-33/h4-6,9-13,16-23,33,36H,7-8,14-15,24-26H2,1-3H3,(H,40,44)/t36-/m0/s1
• InChIKey: YCODRLXAQOKDEA-BHVANESWSA-N
• XLogP: 7.16
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.29
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100500340) is (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)c(C)c2)cc1.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is YCODRLXAQOKDEA-BHVANESWSA-N. The full InChI is InChI=1S/C38H42ClN3O4S/c1-27-16-20-35(21-17-27)47(45,46)42(34-19-18-28(2)29(3)22-34)26-37(43)41(25-31-12-9-13-32(39)23-31)36(24-30-10-5-4-6-11-30)38(44)40-33-14-7-8-15-33/h4-6,9-13,16-23,33,36H,7-8,14-15,24-26H2,1-3H3,(H,40,44)/t36-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]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 (2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100500340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).