3-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

C23H24N6O8 — CID 20670246

About 3-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]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-[[2-(1H-indol-3-yl)-2-oxoacetyl]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 20670246) has the molecular formula C23H24N6O8 and a molecular weight of 512.48 g/mol. Its IUPAC name is 3-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]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-[[2-(1H-indol-3-yl)-2-oxoacetyl]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: 20670246
• Molecular Formula: C23H24N6O8
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]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)C(=O)c3c[nH]c4ccccc34)C(=O)N12
• InChI: InChI=1S/C23H24N6O8/c30-12-13(10-19(32)33)25-21(35)17-6-3-8-28-18(31)7-9-27(23(37)29(17)28)26-22(36)20(34)15-11-24-16-5-2-1-4-14(15)16/h1-2,4-5,11-13,17,24H,3,6-10H2,(H,25,35)(H,26,36)(H,32,33)
• InChIKey: NUNPEEAVONNVAR-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 189.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]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-[[2-(1H-indol-3-yl)-2-oxoacetyl]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 20670246) is 3-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]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-[[2-(1H-indol-3-yl)-2-oxoacetyl]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-[[2-(1H-indol-3-yl)-2-oxoacetyl]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)C(=O)c3c[nH]c4ccccc34)C(=O)N12.

What is the InChIKey of 3-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]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 NUNPEEAVONNVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O8/c30-12-13(10-19(32)33)25-21(35)17-6-3-8-28-18(31)7-9-27(23(37)29(17)28)26-22(36)20(34)15-11-24-16-5-2-1-4-14(15)16/h1-2,4-5,11-13,17,24H,3,6-10H2,(H,25,35)(H,26,36)(H,32,33).

What are the key properties of 3-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]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-[[2-(1H-indol-3-yl)-2-oxoacetyl]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 512.48 g/mol, XLogP of -0.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]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 20670246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).