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

C23H28N6O8 — CID 22954755

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

3-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22954755) has the molecular formula C23H28N6O8 and a molecular weight of 516.51 g/mol. Its IUPAC name is 3-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-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-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 22954755
• Molecular Formula: C23H28N6O8
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.20
• IUPAC Name: 3-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCC(=O)Nc1ccc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc1
• InChI: InChI=1S/C23H28N6O8/c1-2-18(31)24-15-7-5-14(6-8-15)21(35)26-27-11-9-19(32)28-10-3-4-17(29(28)23(27)37)22(36)25-16(13-30)12-20(33)34/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,24,31)(H,25,36)(H,26,35)(H,33,34)
• InChIKey: JXKZSFBSSRQWLY-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 185.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	-0.13
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-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-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-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 22954755) is 3-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-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-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-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-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is CCC(=O)Nc1ccc(C(=O)NN2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(=O)O)N3C2=O)cc1.

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

The InChIKey is JXKZSFBSSRQWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O8/c1-2-18(31)24-15-7-5-14(6-8-15)21(35)26-27-11-9-19(32)28-10-3-4-17(29(28)23(27)37)22(36)25-16(13-30)12-20(33)34/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,24,31)(H,25,36)(H,26,35)(H,33,34).

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

3-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-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 516.51 g/mol, XLogP of -0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,5-dioxo-2-[[4-(propanoylamino)benzoyl]amino]-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 22954755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).