(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H37ClF3N3O4S — CID 100500489

About (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100500489) has the molecular formula C37H37ClF3N3O4S and a molecular weight of 712.23 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100500489
• Molecular Formula: C37H37ClF3N3O4S
• Molecular Weight: 712.23 g/mol
• Exact Mass: 711.21
• IUPAC Name: (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C37H37ClF3N3O4S/c1-26-17-19-33(20-18-26)49(47,48)44(32-16-8-12-29(23-32)37(39,40)41)25-35(45)43(24-28-11-7-13-30(38)21-28)34(22-27-9-3-2-4-10-27)36(46)42-31-14-5-6-15-31/h2-4,7-13,16-21,23,31,34H,5-6,14-15,22,24-25H2,1H3,(H,42,46)/t34-/m0/s1
• InChIKey: IAJHXDLNRSICML-UMSFTDKQSA-N
• XLogP: 7.56
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.23
LogP ≤ 5	7.56
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-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100500489) is (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is IAJHXDLNRSICML-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H37ClF3N3O4S/c1-26-17-19-33(20-18-26)49(47,48)44(32-16-8-12-29(23-32)37(39,40)41)25-35(45)43(24-28-11-7-13-30(38)21-28)34(22-27-9-3-2-4-10-27)36(46)42-31-14-5-6-15-31/h2-4,7-13,16-21,23,31,34H,5-6,14-15,22,24-25H2,1H3,(H,42,46)/t34-/m0/s1.

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

(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 712.23 g/mol, XLogP of 7.56, 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-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100500489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).