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

C29H31N5O8 — CID 18465762

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

3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18465762) has the molecular formula C29H31N5O8 and a molecular weight of 577.59 g/mol. Its IUPAC name is 3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 18465762
• Molecular Formula: C29H31N5O8
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.22
• IUPAC Name: 3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-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(NC(=O)Cc4ccccc4)cc3)C(=O)N12
• InChI: InChI=1S/C29H31N5O8/c35-17-21(16-26(38)39)31-28(41)23-7-4-14-33-25(37)13-12-22(29(42)34(23)33)32-27(40)19-8-10-20(11-9-19)30-24(36)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,21-23H,4,7,12-16H2,(H,30,36)(H,31,41)(H,32,40)(H,38,39)
• InChIKey: KZPQXSUKRFLLJD-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 182.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 18465762) is 3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-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-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-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(NC(=O)Cc4ccccc4)cc3)C(=O)N12.

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

The InChIKey is KZPQXSUKRFLLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O8/c35-17-21(16-26(38)39)31-28(41)23-7-4-14-33-25(37)13-12-22(29(42)34(23)33)32-27(40)19-8-10-20(11-9-19)30-24(36)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,21-23H,4,7,12-16H2,(H,30,36)(H,31,41)(H,32,40)(H,38,39).

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

3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 577.59 g/mol, XLogP of 0.65, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18465762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).