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

C21H24ClN5O7 — CID 59947803

About (3S)-3-[[(10S)-2-[(3-chloro-2-methylbenzoyl)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-chloro-2-methylbenzoyl)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 59947803) has the molecular formula C21H24ClN5O7 and a molecular weight of 493.90 g/mol. Its IUPAC name is (3S)-3-[[(10S)-2-[(3-chloro-2-methylbenzoyl)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-chloro-2-methylbenzoyl)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: 59947803
• Molecular Formula: C21H24ClN5O7
• Molecular Weight: 493.90 g/mol
• Exact Mass: 493.14
• IUPAC Name: (3S)-3-[[(10S)-2-[(3-chloro-2-methylbenzoyl)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: Cc1c(Cl)cccc1C(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O
• InChI: InChI=1S/C21H24ClN5O7/c1-12-14(4-2-5-15(12)22)19(32)24-25-9-7-17(29)26-8-3-6-16(27(26)21(25)34)20(33)23-13(11-28)10-18(30)31/h2,4-5,11,13,16H,3,6-10H2,1H3,(H,23,33)(H,24,32)(H,30,31)/t13-,16-/m0/s1
• InChIKey: HGIVMSIITUJIQB-BBRMVZONSA-N
• XLogP: 0.49
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.90
LogP ≤ 5	0.49
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-chloro-2-methylbenzoyl)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-chloro-2-methylbenzoyl)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 59947803) is (3S)-3-[[(10S)-2-[(3-chloro-2-methylbenzoyl)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-chloro-2-methylbenzoyl)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-chloro-2-methylbenzoyl)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 Cc1c(Cl)cccc1C(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O.

What is the InChIKey of (3S)-3-[[(10S)-2-[(3-chloro-2-methylbenzoyl)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 HGIVMSIITUJIQB-BBRMVZONSA-N. The full InChI is InChI=1S/C21H24ClN5O7/c1-12-14(4-2-5-15(12)22)19(32)24-25-9-7-17(29)26-8-3-6-16(27(26)21(25)34)20(33)23-13(11-28)10-18(30)31/h2,4-5,11,13,16H,3,6-10H2,1H3,(H,23,33)(H,24,32)(H,30,31)/t13-,16-/m0/s1.

What are the key properties of (3S)-3-[[(10S)-2-[(3-chloro-2-methylbenzoyl)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-chloro-2-methylbenzoyl)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 493.90 g/mol, XLogP of 0.49, 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-chloro-2-methylbenzoyl)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 59947803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).