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

C38H41Cl2N3O4S — CID 100535681

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

(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100535681) has the molecular formula C38H41Cl2N3O4S and a molecular weight of 706.74 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100535681
• Molecular Formula: C38H41Cl2N3O4S
• Molecular Weight: 706.74 g/mol
• Exact Mass: 705.22
• IUPAC Name: (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2cccc(C)c2C)cc1
• InChI: InChI=1S/C38H41Cl2N3O4S/c1-26-16-19-32(20-17-26)48(46,47)43(35-15-9-10-27(2)28(35)3)25-37(44)42(24-30-18-21-33(39)34(40)22-30)36(23-29-11-5-4-6-12-29)38(45)41-31-13-7-8-14-31/h4-6,9-12,15-22,31,36H,7-8,13-14,23-25H2,1-3H3,(H,41,45)/t36-/m0/s1
• InChIKey: ZVHKJRZOTJUEMR-BHVANESWSA-N
• XLogP: 7.81
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.74
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100535681) is (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2cccc(C)c2C)cc1.

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

The InChIKey is ZVHKJRZOTJUEMR-BHVANESWSA-N. The full InChI is InChI=1S/C38H41Cl2N3O4S/c1-26-16-19-32(20-17-26)48(46,47)43(35-15-9-10-27(2)28(35)3)25-37(44)42(24-30-18-21-33(39)34(40)22-30)36(23-29-11-5-4-6-12-29)38(45)41-31-13-7-8-14-31/h4-6,9-12,15-22,31,36H,7-8,13-14,23-25H2,1-3H3,(H,41,45)/t36-/m0/s1.

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

(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 706.74 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100535681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).