3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid

C25H27N7O7S — CID 22954937

About 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid

3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid (PubChem CID 22954937) has the molecular formula C25H27N7O7S and a molecular weight of 569.60 g/mol. Its IUPAC name is 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid.

Molecular Properties

• Compound Name: 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid
• PubChem CID: 22954937
• Molecular Formula: C25H27N7O7S
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.17
• IUPAC Name: 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid
• SMILES: O=C(O)CC(NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12)C(=O)CSc1ncccn1
• InChI: InChI=1S/C25H27N7O7S/c33-19(15-40-24-26-10-5-11-27-24)17(14-21(35)36)28-23(38)18-8-4-12-31-20(34)9-13-30(25(39)32(18)31)29-22(37)16-6-2-1-3-7-16/h1-3,5-7,10-11,17-18H,4,8-9,12-15H2,(H,28,38)(H,29,37)(H,35,36)
• InChIKey: AZUBATFVRPXUQK-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 182.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid?

The IUPAC name of 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid (CID 22954937) is 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid.

What is the SMILES notation for 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid?

The canonical SMILES for 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid is O=C(O)CC(NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12)C(=O)CSc1ncccn1.

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

The InChIKey is AZUBATFVRPXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O7S/c33-19(15-40-24-26-10-5-11-27-24)17(14-21(35)36)28-23(38)18-8-4-12-31-20(34)9-13-30(25(39)32(18)31)29-22(37)16-6-2-1-3-7-16/h1-3,5-7,10-11,17-18H,4,8-9,12-15H2,(H,28,38)(H,29,37)(H,35,36).

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

3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid has a molecular weight of 569.60 g/mol, XLogP of 0.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid is sourced from PubChem (CID 22954937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).