N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C38H45N3O5S — CID 133258078

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

N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133258078) has the molecular formula C38H45N3O5S and a molecular weight of 655.86 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133258078
• Molecular Formula: C38H45N3O5S
• Molecular Weight: 655.86 g/mol
• Exact Mass: 655.31
• IUPAC Name: N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C38H45N3O5S/c1-5-7-25-39-38(43)35(26-31-13-9-8-10-14-31)40(27-32-21-17-29(3)18-22-32)37(42)28-41(34-15-11-12-16-36(34)46-6-2)47(44,45)33-23-19-30(4)20-24-33/h8-24,35H,5-7,25-28H2,1-4H3,(H,39,43)
• InChIKey: USOBUUGPQWZTLV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.86
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133258078) is N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is USOBUUGPQWZTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O5S/c1-5-7-25-39-38(43)35(26-31-13-9-8-10-14-31)40(27-32-21-17-29(3)18-22-32)37(42)28-41(34-15-11-12-16-36(34)46-6-2)47(44,45)33-23-19-30(4)20-24-33/h8-24,35H,5-7,25-28H2,1-4H3,(H,39,43).

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

N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 655.86 g/mol, XLogP of 6.45, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).