3-[[2-[[4-(methylcarbamoylamino)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

C22H27N7O8 — CID 22954917

About 3-[[2-[[4-(methylcarbamoylamino)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-(methylcarbamoylamino)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 22954917) has the molecular formula C22H27N7O8 and a molecular weight of 517.50 g/mol. Its IUPAC name is 3-[[2-[[4-(methylcarbamoylamino)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-(methylcarbamoylamino)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: 22954917
• Molecular Formula: C22H27N7O8
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-[[2-[[4-(methylcarbamoylamino)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: CNC(=O)Nc1ccc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc1
• InChI: InChI=1S/C22H27N7O8/c1-23-21(36)25-14-6-4-13(5-7-14)19(34)26-27-10-8-17(31)28-9-2-3-16(29(28)22(27)37)20(35)24-15(12-30)11-18(32)33/h4-7,12,15-16H,2-3,8-11H2,1H3,(H,24,35)(H,26,34)(H,32,33)(H2,23,25,36)
• InChIKey: FCBCZBNUHXDBCG-UHFFFAOYSA-N
• XLogP: -0.73
• TPSA: 197.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	-0.73
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-(methylcarbamoylamino)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-(methylcarbamoylamino)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 22954917) is 3-[[2-[[4-(methylcarbamoylamino)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-(methylcarbamoylamino)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-(methylcarbamoylamino)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 CNC(=O)Nc1ccc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc1.

What is the InChIKey of 3-[[2-[[4-(methylcarbamoylamino)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 FCBCZBNUHXDBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O8/c1-23-21(36)25-14-6-4-13(5-7-14)19(34)26-27-10-8-17(31)28-9-2-3-16(29(28)22(27)37)20(35)24-15(12-30)11-18(32)33/h4-7,12,15-16H,2-3,8-11H2,1H3,(H,24,35)(H,26,34)(H,32,33)(H2,23,25,36).

What are the key properties of 3-[[2-[[4-(methylcarbamoylamino)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-(methylcarbamoylamino)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 517.50 g/mol, XLogP of -0.73, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-(methylcarbamoylamino)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 22954917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).