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

C20H21Cl2N5O7 — CID 59947558

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

(3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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 59947558) has the molecular formula C20H21Cl2N5O7 and a molecular weight of 514.32 g/mol. Its IUPAC name is (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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: (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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: 59947558
• Molecular Formula: C20H21Cl2N5O7
• Molecular Weight: 514.32 g/mol
• Exact Mass: 513.08
• IUPAC Name: (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)c3ccc(Cl)c(Cl)c3)C(=O)N12
• InChI: InChI=1S/C20H21Cl2N5O7/c21-13-4-3-11(8-14(13)22)18(32)24-25-7-5-16(29)26-6-1-2-15(27(26)20(25)34)19(33)23-12(10-28)9-17(30)31/h3-4,8,10,12,15H,1-2,5-7,9H2,(H,23,33)(H,24,32)(H,30,31)/t12-,15-/m0/s1
• InChIKey: IKXYKVBIXMAAFK-WFASDCNBSA-N
• XLogP: 0.83
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.32
LogP ≤ 5	0.83
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 (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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 (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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 59947558) is (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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 (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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 (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CCN(NC(=O)c3ccc(Cl)c(Cl)c3)C(=O)N12.

What is the InChIKey of (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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 IKXYKVBIXMAAFK-WFASDCNBSA-N. The full InChI is InChI=1S/C20H21Cl2N5O7/c21-13-4-3-11(8-14(13)22)18(32)24-25-7-5-16(29)26-6-1-2-15(27(26)20(25)34)19(33)23-12(10-28)9-17(30)31/h3-4,8,10,12,15H,1-2,5-7,9H2,(H,23,33)(H,24,32)(H,30,31)/t12-,15-/m0/s1.

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

(3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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 514.32 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)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 59947558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).