(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

C27H28N4O8 — CID 59947264

About (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59947264) has the molecular formula C27H28N4O8 and a molecular weight of 536.54 g/mol. Its IUPAC name is (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947264
• Molecular Formula: C27H28N4O8
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.19
• IUPAC Name: (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(Oc4ccccc4)cc3)C(=O)N12
• InChI: InChI=1S/C27H28N4O8/c32-16-18(15-24(34)35)28-26(37)22-7-4-14-30-23(33)13-12-21(27(38)31(22)30)29-25(36)17-8-10-20(11-9-17)39-19-5-2-1-3-6-19/h1-3,5-6,8-11,16,18,21-22H,4,7,12-15H2,(H,28,37)(H,29,36)(H,34,35)/t18-,21-,22-/m0/s1
• InChIKey: KCNMJEIOGCWQAY-NYVOZVTQSA-N
• XLogP: 1.26
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	1.26
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-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid (CID 59947264) is (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(Oc4ccccc4)cc3)C(=O)N12.

What is the InChIKey of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is KCNMJEIOGCWQAY-NYVOZVTQSA-N. The full InChI is InChI=1S/C27H28N4O8/c32-16-18(15-24(34)35)28-26(37)22-7-4-14-30-23(33)13-12-21(27(38)31(22)30)29-25(36)17-8-10-20(11-9-17)39-19-5-2-1-3-6-19/h1-3,5-6,8-11,16,18,21-22H,4,7,12-15H2,(H,28,37)(H,29,36)(H,34,35)/t18-,21-,22-/m0/s1.

What are the key properties of (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 536.54 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).