(3S)-3-[[(10S)-2-[(3-hydroxy-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

C21H25N5O8 — CID 59947859

About (3S)-3-[[(10S)-2-[(3-hydroxy-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-hydroxy-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 59947859) has the molecular formula C21H25N5O8 and a molecular weight of 475.46 g/mol. Its IUPAC name is (3S)-3-[[(10S)-2-[(3-hydroxy-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-hydroxy-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: 59947859
• Molecular Formula: C21H25N5O8
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.17
• IUPAC Name: (3S)-3-[[(10S)-2-[(3-hydroxy-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(O)cccc1C(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N2C1=O
• InChI: InChI=1S/C21H25N5O8/c1-12-14(4-2-6-16(12)28)19(32)23-24-9-7-17(29)25-8-3-5-15(26(25)21(24)34)20(33)22-13(11-27)10-18(30)31/h2,4,6,11,13,15,28H,3,5,7-10H2,1H3,(H,22,33)(H,23,32)(H,30,31)/t13-,15-/m0/s1
• InChIKey: GYWKWGHWEINBIJ-ZFWWWQNUSA-N
• XLogP: -0.46
• TPSA: 176.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
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-[(3-hydroxy-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-hydroxy-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 59947859) is (3S)-3-[[(10S)-2-[(3-hydroxy-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-hydroxy-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-hydroxy-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(O)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-hydroxy-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 GYWKWGHWEINBIJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H25N5O8/c1-12-14(4-2-6-16(12)28)19(32)23-24-9-7-17(29)25-8-3-5-15(26(25)21(24)34)20(33)22-13(11-27)10-18(30)31/h2,4,6,11,13,15,28H,3,5,7-10H2,1H3,(H,22,33)(H,23,32)(H,30,31)/t13-,15-/m0/s1.

What are the key properties of (3S)-3-[[(10S)-2-[(3-hydroxy-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-hydroxy-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 475.46 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(10S)-2-[(3-hydroxy-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 59947859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).