(3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C21H26N4O6 — CID 59120988

About (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59120988) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59120988
• Molecular Formula: C21H26N4O6
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.19
• IUPAC Name: (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2CCCC(NC(=O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C21H26N4O6/c26-13-15(12-18(27)28)22-20(30)17-9-5-11-24-10-4-8-16(21(31)25(17)24)23-19(29)14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12H2,(H,22,30)(H,23,29)(H,27,28)/t15-,16?,17-/m0/s1
• InChIKey: TXAXRCCLNQHRCY-QRFGZVGRSA-N
• XLogP: -0.05
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	-0.05
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-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59120988) is (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2CCCC(NC(=O)c3ccccc3)C(=O)N12.

What is the InChIKey of (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is TXAXRCCLNQHRCY-QRFGZVGRSA-N. The full InChI is InChI=1S/C21H26N4O6/c26-13-15(12-18(27)28)22-20(30)17-9-5-11-24-10-4-8-16(21(31)25(17)24)23-19(29)14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12H2,(H,22,30)(H,23,29)(H,27,28)/t15-,16?,17-/m0/s1.

What are the key properties of (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 430.46 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59120988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).