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

C22H33N5O7 — CID 22954842

About 3-[[2-(3-cyclohexylpropanoylamino)-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-(3-cyclohexylpropanoylamino)-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 22954842) has the molecular formula C22H33N5O7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-[[2-(3-cyclohexylpropanoylamino)-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-(3-cyclohexylpropanoylamino)-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: 22954842
• Molecular Formula: C22H33N5O7
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.24
• IUPAC Name: 3-[[2-(3-cyclohexylpropanoylamino)-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)CCC3CCCCC3)C(=O)N12
• InChI: InChI=1S/C22H33N5O7/c28-14-16(13-20(31)32)23-21(33)17-7-4-11-26-19(30)10-12-25(22(34)27(17)26)24-18(29)9-8-15-5-2-1-3-6-15/h14-17H,1-13H2,(H,23,33)(H,24,29)(H,31,32)
• InChIKey: JCCXJQCIPFHKPJ-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-cyclohexylpropanoylamino)-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-(3-cyclohexylpropanoylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 22954842) is 3-[[2-(3-cyclohexylpropanoylamino)-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-(3-cyclohexylpropanoylamino)-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-(3-cyclohexylpropanoylamino)-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)CCC3CCCCC3)C(=O)N12.

What is the InChIKey of 3-[[2-(3-cyclohexylpropanoylamino)-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 JCCXJQCIPFHKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O7/c28-14-16(13-20(31)32)23-21(33)17-7-4-11-26-19(30)10-12-25(22(34)27(17)26)24-18(29)9-8-15-5-2-1-3-6-15/h14-17H,1-13H2,(H,23,33)(H,24,29)(H,31,32).

What are the key properties of 3-[[2-(3-cyclohexylpropanoylamino)-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-(3-cyclohexylpropanoylamino)-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 479.53 g/mol, XLogP of 0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-cyclohexylpropanoylamino)-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 22954842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).