(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H40ClN3O6S — CID 125105874

About (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125105874) has the molecular formula C37H40ClN3O6S and a molecular weight of 690.26 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125105874
• Molecular Formula: C37H40ClN3O6S
• Molecular Weight: 690.26 g/mol
• Exact Mass: 689.23
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2OC)cc1
• InChI: InChI=1S/C37H40ClN3O6S/c1-46-30-20-22-31(23-21-30)48(44,45)41(33-18-10-11-19-35(33)47-2)26-36(42)40(25-28-14-6-9-17-32(28)38)34(24-27-12-4-3-5-13-27)37(43)39-29-15-7-8-16-29/h3-6,9-14,17-23,29,34H,7-8,15-16,24-26H2,1-2H3,(H,39,43)/t34-/m1/s1
• InChIKey: ZRJLCPBNRFSIDO-UUWRZZSWSA-N
• XLogP: 6.25
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.26
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125105874) is (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2OC)cc1.

What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is ZRJLCPBNRFSIDO-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H40ClN3O6S/c1-46-30-20-22-31(23-21-30)48(44,45)41(33-18-10-11-19-35(33)47-2)26-36(42)40(25-28-14-6-9-17-32(28)38)34(24-27-12-4-3-5-13-27)37(43)39-29-15-7-8-16-29/h3-6,9-14,17-23,29,34H,7-8,15-16,24-26H2,1-2H3,(H,39,43)/t34-/m1/s1.

What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 690.26 g/mol, XLogP of 6.25, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125105874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).