N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C31H38N4O7S — CID 133258187

About N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133258187) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133258187
• Molecular Formula: C31H38N4O7S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.25
• IUPAC Name: N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C31H38N4O7S/c1-5-6-18-32-31(37)28(19-24-10-8-7-9-11-24)33(21-25-14-12-23(2)13-15-25)30(36)22-34(43(4,40)41)27-20-26(35(38)39)16-17-29(27)42-3/h7-17,20,28H,5-6,18-19,21-22H2,1-4H3,(H,32,37)
• InChIKey: QUTMCIZAPAAMEQ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133258187) is N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is QUTMCIZAPAAMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-5-6-18-32-31(37)28(19-24-10-8-7-9-11-24)33(21-25-14-12-23(2)13-15-25)30(36)22-34(43(4,40)41)27-20-26(35(38)39)16-17-29(27)42-3/h7-17,20,28H,5-6,18-19,21-22H2,1-4H3,(H,32,37).

What are the key properties of N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?

N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 610.73 g/mol, XLogP of 4.23, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).