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

C27H27N5O10 — CID 22954860

About 3-[[2-[[4-(4-hydroxybenzoyl)oxybenzoyl]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-(4-hydroxybenzoyl)oxybenzoyl]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 22954860) has the molecular formula C27H27N5O10 and a molecular weight of 581.54 g/mol. Its IUPAC name is 3-[[2-[[4-(4-hydroxybenzoyl)oxybenzoyl]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-(4-hydroxybenzoyl)oxybenzoyl]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: 22954860
• Molecular Formula: C27H27N5O10
• Molecular Weight: 581.54 g/mol
• Exact Mass: 581.18
• IUPAC Name: 3-[[2-[[4-(4-hydroxybenzoyl)oxybenzoyl]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(OC(=O)c4ccc(O)cc4)cc3)C(=O)N12
• InChI: InChI=1S/C27H27N5O10/c33-15-18(14-23(36)37)28-25(39)21-2-1-12-31-22(35)11-13-30(27(41)32(21)31)29-24(38)16-5-9-20(10-6-16)42-26(40)17-3-7-19(34)8-4-17/h3-10,15,18,21,34H,1-2,11-14H2,(H,28,39)(H,29,38)(H,36,37)
• InChIKey: NFCDEEZNTKDYDQ-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 202.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-(4-hydroxybenzoyl)oxybenzoyl]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-(4-hydroxybenzoyl)oxybenzoyl]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 22954860) is 3-[[2-[[4-(4-hydroxybenzoyl)oxybenzoyl]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-(4-hydroxybenzoyl)oxybenzoyl]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-(4-hydroxybenzoyl)oxybenzoyl]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(OC(=O)c4ccc(O)cc4)cc3)C(=O)N12.

What is the InChIKey of 3-[[2-[[4-(4-hydroxybenzoyl)oxybenzoyl]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 NFCDEEZNTKDYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O10/c33-15-18(14-23(36)37)28-25(39)21-2-1-12-31-22(35)11-13-30(27(41)32(21)31)29-24(38)16-5-9-20(10-6-16)42-26(40)17-3-7-19(34)8-4-17/h3-10,15,18,21,34H,1-2,11-14H2,(H,28,39)(H,29,38)(H,36,37).

What are the key properties of 3-[[2-[[4-(4-hydroxybenzoyl)oxybenzoyl]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-(4-hydroxybenzoyl)oxybenzoyl]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 581.54 g/mol, XLogP of 0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-(4-hydroxybenzoyl)oxybenzoyl]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 22954860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).