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

C39H45N3O4S — CID 125088433

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

(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125088433) has the molecular formula C39H45N3O4S and a molecular weight of 651.87 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125088433
• Molecular Formula: C39H45N3O4S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.31
• IUPAC Name: (2R)-N-cyclohexyl-2-[[2-(3-methyl-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)c2cccc(C)c2)cc1
• InChI: InChI=1S/C39H45N3O4S/c1-29-20-22-36(23-21-29)47(45,46)42(35-19-11-13-31(3)25-35)28-38(43)41(27-33-16-10-12-30(2)24-33)37(26-32-14-6-4-7-15-32)39(44)40-34-17-8-5-9-18-34/h4,6-7,10-16,19-25,34,37H,5,8-9,17-18,26-28H2,1-3H3,(H,40,44)/t37-/m1/s1
• InChIKey: WJQSULDBDSGHLF-DIPNUNPCSA-N
• XLogP: 6.90
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125088433) is (2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(3-methyl-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)c2cccc(C)c2)cc1.

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

The InChIKey is WJQSULDBDSGHLF-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H45N3O4S/c1-29-20-22-36(23-21-29)47(45,46)42(35-19-11-13-31(3)25-35)28-38(43)41(27-33-16-10-12-30(2)24-33)37(26-32-14-6-4-7-15-32)39(44)40-34-17-8-5-9-18-34/h4,6-7,10-16,19-25,34,37H,5,8-9,17-18,26-28H2,1-3H3,(H,40,44)/t37-/m1/s1.

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

(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 651.87 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125088433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).