2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

C38H42N2O4 — CID 77490608

About 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 77490608) has the molecular formula C38H42N2O4 and a molecular weight of 590.76 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
• PubChem CID: 77490608
• Molecular Formula: C38H42N2O4
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.31
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
• SMILES: CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1
• InChI: InChI=1S/C38H42N2O4/c1-3-4-5-6-10-20-36(41)40(2)27-29-14-13-17-32(25-29)30-23-21-28(22-24-30)26-35(38(43)44)39-34-19-12-11-18-33(34)37(42)31-15-8-7-9-16-31/h7-9,11-19,21-25,35,39H,3-6,10,20,26-27H2,1-2H3,(H,43,44)
• InChIKey: WBNRJMAKCCYIFL-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 77490608) is 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?

The InChIKey is WBNRJMAKCCYIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O4/c1-3-4-5-6-10-20-36(41)40(2)27-29-14-13-17-32(25-29)30-23-21-28(22-24-30)26-35(38(43)44)39-34-19-12-11-18-33(34)37(42)31-15-8-7-9-16-31/h7-9,11-19,21-25,35,39H,3-6,10,20,26-27H2,1-2H3,(H,43,44).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 590.76 g/mol, XLogP of 8.01, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 77490608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).