3-[[2-[[4-(hydroxymethyl)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

C21H25N5O8 — CID 22954903

About 3-[[2-[[4-(hydroxymethyl)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-(hydroxymethyl)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 22954903) has the molecular formula C21H25N5O8 and a molecular weight of 475.46 g/mol. Its IUPAC name is 3-[[2-[[4-(hydroxymethyl)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-(hydroxymethyl)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: 22954903
• Molecular Formula: C21H25N5O8
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.17
• IUPAC Name: 3-[[2-[[4-(hydroxymethyl)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(CO)cc3)C(=O)N12
• InChI: InChI=1S/C21H25N5O8/c27-11-13-3-5-14(6-4-13)19(32)23-24-9-7-17(29)25-8-1-2-16(26(25)21(24)34)20(33)22-15(12-28)10-18(30)31/h3-6,12,15-16,27H,1-2,7-11H2,(H,22,33)(H,23,32)(H,30,31)
• InChIKey: CXEJFILJAPOSMY-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 176.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	-0.98
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-[[2-[[4-(hydroxymethyl)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-(hydroxymethyl)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 22954903) is 3-[[2-[[4-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)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(CO)cc3)C(=O)N12.

What is the InChIKey of 3-[[2-[[4-(hydroxymethyl)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 CXEJFILJAPOSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O8/c27-11-13-3-5-14(6-4-13)19(32)23-24-9-7-17(29)25-8-1-2-16(26(25)21(24)34)20(33)22-15(12-28)10-18(30)31/h3-6,12,15-16,27H,1-2,7-11H2,(H,22,33)(H,23,32)(H,30,31).

What are the key properties of 3-[[2-[[4-(hydroxymethyl)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-(hydroxymethyl)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 475.46 g/mol, XLogP of -0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-(hydroxymethyl)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 22954903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).