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

C39H44N4O7S — CID 133176393

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

N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133176393) has the molecular formula C39H44N4O7S and a molecular weight of 712.87 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133176393
• Molecular Formula: C39H44N4O7S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.29
• IUPAC Name: N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C39H44N4O7S/c1-28-11-10-14-31(23-28)26-41(37(24-30-12-6-4-7-13-30)39(45)40-32-15-8-5-9-16-32)38(44)27-42(33-18-20-34(50-3)21-19-33)51(48,49)35-22-17-29(2)36(25-35)43(46)47/h4,6-7,10-14,17-23,25,32,37H,5,8-9,15-16,24,26-27H2,1-3H3,(H,40,45)
• InChIKey: YAWQCCGUVSLQHJ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133176393) is N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

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

The InChIKey is YAWQCCGUVSLQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O7S/c1-28-11-10-14-31(23-28)26-41(37(24-30-12-6-4-7-13-30)39(45)40-32-15-8-5-9-16-32)38(44)27-42(33-18-20-34(50-3)21-19-33)51(48,49)35-22-17-29(2)36(25-35)43(46)47/h4,6-7,10-14,17-23,25,32,37H,5,8-9,15-16,24,26-27H2,1-3H3,(H,40,45).

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

N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 712.87 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133176393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).