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

C40H47N3O4S — CID 100582187

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

(2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100582187) has the molecular formula C40H47N3O4S and a molecular weight of 665.90 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100582187
• Molecular Formula: C40H47N3O4S
• Molecular Weight: 665.90 g/mol
• Exact Mass: 665.33
• IUPAC Name: (2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C40H47N3O4S/c1-29-18-22-37(23-19-29)48(46,47)43(36-21-20-31(3)32(4)25-36)28-39(44)42(27-34-15-11-12-30(2)24-34)38(26-33-13-7-5-8-14-33)40(45)41-35-16-9-6-10-17-35/h5,7-8,11-15,18-25,35,38H,6,9-10,16-17,26-28H2,1-4H3,(H,41,45)/t38-/m0/s1
• InChIKey: AQJWABCBDIDVDG-LHEWISCISA-N
• XLogP: 7.20
• 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	665.90
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100582187) is (2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(C)c(C)c2)cc1.

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

The InChIKey is AQJWABCBDIDVDG-LHEWISCISA-N. The full InChI is InChI=1S/C40H47N3O4S/c1-29-18-22-37(23-19-29)48(46,47)43(36-21-20-31(3)32(4)25-36)28-39(44)42(27-34-15-11-12-30(2)24-34)38(26-33-13-7-5-8-14-33)40(45)41-35-16-9-6-10-17-35/h5,7-8,11-15,18-25,35,38H,6,9-10,16-17,26-28H2,1-4H3,(H,41,45)/t38-/m0/s1.

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

(2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 665.90 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100582187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).