2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C32H39N3O6S — CID 133204706

About 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133204706) has the molecular formula C32H39N3O6S and a molecular weight of 593.75 g/mol. Its IUPAC name is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 133204706
• Molecular Formula: C32H39N3O6S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.26
• IUPAC Name: 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
• InChI: InChI=1S/C32H39N3O6S/c1-5-6-18-33-32(38)30(20-25-12-8-7-9-13-25)34(22-26-14-10-17-29(19-26)41-3)31(37)23-35(42(4,39)40)28-16-11-15-27(21-28)24(2)36/h7-17,19,21,30H,5-6,18,20,22-23H2,1-4H3,(H,33,38)
• InChIKey: HGFJHORPDBEXFQ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 133204706) is 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O.

What is the InChIKey of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is HGFJHORPDBEXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6S/c1-5-6-18-33-32(38)30(20-25-12-8-7-9-13-25)34(22-26-14-10-17-29(19-26)41-3)31(37)23-35(42(4,39)40)28-16-11-15-27(21-28)24(2)36/h7-17,19,21,30H,5-6,18,20,22-23H2,1-4H3,(H,33,38).

What are the key properties of 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 593.75 g/mol, XLogP of 4.22, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133204706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).