N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide

C38H41Cl2N3O5S — CID 133251404

About N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133251404) has the molecular formula C38H41Cl2N3O5S and a molecular weight of 722.74 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133251404
• Molecular Formula: C38H41Cl2N3O5S
• Molecular Weight: 722.74 g/mol
• Exact Mass: 721.21
• IUPAC Name: N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C38H41Cl2N3O5S/c1-3-48-32-18-20-33(21-19-32)49(46,47)43(31-16-13-27(2)14-17-31)26-37(44)42(25-29-15-22-34(39)35(40)23-29)36(24-28-9-5-4-6-10-28)38(45)41-30-11-7-8-12-30/h4-6,9-10,13-23,30,36H,3,7-8,11-12,24-26H2,1-2H3,(H,41,45)
• InChIKey: HVIODONEYVTZCL-UHFFFAOYSA-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 N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide (CID 133251404) is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1.

What is the InChIKey of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?

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

What are the key properties of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide?

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)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 N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133251404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).