3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C28H28N4O9 — CID 22954883

About 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22954883) has the molecular formula C28H28N4O9 and a molecular weight of 564.55 g/mol. Its IUPAC name is 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 22954883
• Molecular Formula: C28H28N4O9
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.19
• IUPAC Name: 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccc(OC(=O)c4ccccc4)cc3)C(=O)N12
• InChI: InChI=1S/C28H28N4O9/c33-16-19(15-24(35)36)29-26(38)22-7-4-14-31-23(34)13-12-21(27(39)32(22)31)30-25(37)17-8-10-20(11-9-17)41-28(40)18-5-2-1-3-6-18/h1-3,5-6,8-11,16,19,21-22H,4,7,12-15H2,(H,29,38)(H,30,37)(H,35,36)
• InChIKey: BBCQJVGHWCDARR-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 179.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 22954883) is 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccc(OC(=O)c4ccccc4)cc3)C(=O)N12.

What is the InChIKey of 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is BBCQJVGHWCDARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O9/c33-16-19(15-24(35)36)29-26(38)22-7-4-14-31-23(34)13-12-21(27(39)32(22)31)30-25(37)17-8-10-20(11-9-17)41-28(40)18-5-2-1-3-6-18/h1-3,5-6,8-11,16,19,21-22H,4,7,12-15H2,(H,29,38)(H,30,37)(H,35,36).

What are the key properties of 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 564.55 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22954883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).