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

C19H23N5O8S — CID 59947637

About (3S)-3-[[(10S)-2-(benzenesulfonamido)-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-(benzenesulfonamido)-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 59947637) has the molecular formula C19H23N5O8S and a molecular weight of 481.49 g/mol. Its IUPAC name is (3S)-3-[[(10S)-2-(benzenesulfonamido)-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-(benzenesulfonamido)-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: 59947637
• Molecular Formula: C19H23N5O8S
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.13
• IUPAC Name: (3S)-3-[[(10S)-2-(benzenesulfonamido)-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(NS(=O)(=O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C19H23N5O8S/c25-12-13(11-17(27)28)20-18(29)15-7-4-9-23-16(26)8-10-22(19(30)24(15)23)21-33(31,32)14-5-2-1-3-6-14/h1-3,5-6,12-13,15,21H,4,7-11H2,(H,20,29)(H,27,28)/t13-,15-/m0/s1
• InChIKey: DHGQHHWIRQZBQS-ZFWWWQNUSA-N
• XLogP: -0.93
• TPSA: 173.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(10S)-2-(benzenesulfonamido)-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-(benzenesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 59947637) is (3S)-3-[[(10S)-2-(benzenesulfonamido)-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-(benzenesulfonamido)-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-(benzenesulfonamido)-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(NS(=O)(=O)c3ccccc3)C(=O)N12.

What is the InChIKey of (3S)-3-[[(10S)-2-(benzenesulfonamido)-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 DHGQHHWIRQZBQS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H23N5O8S/c25-12-13(11-17(27)28)20-18(29)15-7-4-9-23-16(26)8-10-22(19(30)24(15)23)21-33(31,32)14-5-2-1-3-6-14/h1-3,5-6,12-13,15,21H,4,7-11H2,(H,20,29)(H,27,28)/t13-,15-/m0/s1.

What are the key properties of (3S)-3-[[(10S)-2-(benzenesulfonamido)-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-(benzenesulfonamido)-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 481.49 g/mol, XLogP of -0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(10S)-2-(benzenesulfonamido)-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 59947637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).