5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide

C47H46FN3O6 — CID 157409566

About 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide

5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide (PubChem CID 157409566) has the molecular formula C47H46FN3O6 and a molecular weight of 767.90 g/mol. Its IUPAC name is 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide.

Molecular Properties

• Compound Name: 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide
• PubChem CID: 157409566
• Molecular Formula: C47H46FN3O6
• Molecular Weight: 767.90 g/mol
• Exact Mass: 767.34
• IUPAC Name: 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide
• SMILES: CC(NC(=O)C(CC(=O)Cc1ccccc1)Cc1ccccc1)C(=O)C(=O)NC(Cc1ccccc1F)C(=O)CC(Cc1ccc(-c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C47H46FN3O6/c1-31(50-46(56)39(26-32-13-5-2-6-14-32)28-40(52)27-33-15-7-3-8-16-33)44(54)47(57)51-42(29-37-19-11-12-20-41(37)48)43(53)30-38(45(49)55)25-34-21-23-36(24-22-34)35-17-9-4-10-18-35/h2-24,31,38-39,42H,25-30H2,1H3,(H2,49,55)(H,50,56)(H,51,57)
• InChIKey: BOCQFHATSVSJHU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 152.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.90
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide?

The IUPAC name of 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide (CID 157409566) is 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide.

What is the SMILES notation for 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide?

The canonical SMILES for 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide is CC(NC(=O)C(CC(=O)Cc1ccccc1)Cc1ccccc1)C(=O)C(=O)NC(Cc1ccccc1F)C(=O)CC(Cc1ccc(-c2ccccc2)cc1)C(N)=O.

What is the InChIKey of 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide?

The InChIKey is BOCQFHATSVSJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46FN3O6/c1-31(50-46(56)39(26-32-13-5-2-6-14-32)28-40(52)27-33-15-7-3-8-16-33)44(54)47(57)51-42(29-37-19-11-12-20-41(37)48)43(53)30-38(45(49)55)25-34-21-23-36(24-22-34)35-17-9-4-10-18-35/h2-24,31,38-39,42H,25-30H2,1H3,(H2,49,55)(H,50,56)(H,51,57).

What are the key properties of 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide?

5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide has a molecular weight of 767.90 g/mol, XLogP of 5.96, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(2-benzyl-4-oxo-5-phenylpentanoyl)amino]-2-oxobutanoyl]amino]-6-(2-fluorophenyl)-4-oxo-2-[(4-phenylphenyl)methyl]hexanamide is sourced from PubChem (CID 157409566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).