3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

C21H24N6O9 — CID 58357203

About 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 58357203) has the molecular formula C21H24N6O9 and a molecular weight of 504.46 g/mol. Its IUPAC name is 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 58357203
• Molecular Formula: C21H24N6O9
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.16
• IUPAC Name: 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccc(NC(=O)O)cc3)C(=O)N12
• InChI: InChI=1S/C21H24N6O9/c28-11-14(10-17(30)31)22-19(33)15-2-1-8-26-16(29)7-9-25(21(36)27(15)26)24-18(32)12-3-5-13(6-4-12)23-20(34)35/h3-6,11,14-15,23H,1-2,7-10H2,(H,22,33)(H,24,32)(H,30,31)(H,34,35)
• InChIKey: ONVKUODHSVNQHP-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 205.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
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-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 58357203) is 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccc(NC(=O)O)cc3)C(=O)N12.

What is the InChIKey of 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is ONVKUODHSVNQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O9/c28-11-14(10-17(30)31)22-19(33)15-2-1-8-26-16(29)7-9-25(21(36)27(15)26)24-18(32)12-3-5-13(6-4-12)23-20(34)35/h3-6,11,14-15,23H,1-2,7-10H2,(H,22,33)(H,24,32)(H,30,31)(H,34,35).

What are the key properties of 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?

3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 504.46 g/mol, XLogP of -0.39, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-(carboxyamino)benzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58357203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).