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

C38H41Cl2N3O5S — CID 100529673

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

(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100529673) has the molecular formula C38H41Cl2N3O5S and a molecular weight of 722.74 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100529673
• Molecular Formula: C38H41Cl2N3O5S
• Molecular Weight: 722.74 g/mol
• Exact Mass: 721.21
• IUPAC Name: (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C38H41Cl2N3O5S/c1-3-48-36-16-10-9-15-34(36)43(49(46,47)32-21-17-27(2)18-22-32)26-37(44)42(25-29-19-20-30(39)24-33(29)40)35(23-28-11-5-4-6-12-28)38(45)41-31-13-7-8-14-31/h4-6,9-12,15-22,24,31,35H,3,7-8,13-14,23,25-26H2,1-2H3,(H,41,45)/t35-/m0/s1
• InChIKey: GSCHOGKMMFOYHG-DHUJRADRSA-N
• XLogP: 7.59
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.74
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100529673) is (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is GSCHOGKMMFOYHG-DHUJRADRSA-N. The full InChI is InChI=1S/C38H41Cl2N3O5S/c1-3-48-36-16-10-9-15-34(36)43(49(46,47)32-21-17-27(2)18-22-32)26-37(44)42(25-29-19-20-30(39)24-33(29)40)35(23-28-11-5-4-6-12-28)38(45)41-31-13-7-8-14-31/h4-6,9-12,15-22,24,31,35H,3,7-8,13-14,23,25-26H2,1-2H3,(H,41,45)/t35-/m0/s1.

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

(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 722.74 g/mol, XLogP of 7.59, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100529673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).