3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C32H28N4O6 — CID 23932377

About 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23932377) has the molecular formula C32H28N4O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23932377
• Molecular Formula: C32H28N4O6
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.20
• IUPAC Name: 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: COc1cccc(C(=O)N2c3ccc(C(=O)NC(CC(=O)O)c4cccnc4)cc3NC(=O)CC2c2ccccc2)c1
• InChI: InChI=1S/C32H28N4O6/c1-42-24-11-5-9-22(15-24)32(41)36-27-13-12-21(31(40)35-25(17-30(38)39)23-10-6-14-33-19-23)16-26(27)34-29(37)18-28(36)20-7-3-2-4-8-20/h2-16,19,25,28H,17-18H2,1H3,(H,34,37)(H,35,40)(H,38,39)
• InChIKey: VILQJCOQRIKCDL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23932377) is 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is COc1cccc(C(=O)N2c3ccc(C(=O)NC(CC(=O)O)c4cccnc4)cc3NC(=O)CC2c2ccccc2)c1.

What is the InChIKey of 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is VILQJCOQRIKCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O6/c1-42-24-11-5-9-22(15-24)32(41)36-27-13-12-21(31(40)35-25(17-30(38)39)23-10-6-14-33-19-23)16-26(27)34-29(37)18-28(36)20-7-3-2-4-8-20/h2-16,19,25,28H,17-18H2,1H3,(H,34,37)(H,35,40)(H,38,39).

What are the key properties of 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?

3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 564.60 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23932377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).