(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C28H30N4O6 — CID 59121052

About (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 59121052) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 59121052
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C(=O)N12
• InChI: InChI=1S/C28H30N4O6/c1-18(34)16-22(17-33)29-27(37)24-8-5-15-31-25(35)14-13-23(28(38)32(24)31)30-26(36)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-12,17,22-24H,5,8,13-16H2,1H3,(H,29,37)(H,30,36)/t22-,23-,24-/m0/s1
• InChIKey: IHXBZAZKEKOUTP-HJOGWXRNSA-N
• XLogP: 1.64
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
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 (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 59121052) is (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C(=O)N12.

What is the InChIKey of (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is IHXBZAZKEKOUTP-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-18(34)16-22(17-33)29-27(37)24-8-5-15-31-25(35)14-13-23(28(38)32(24)31)30-26(36)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-12,17,22-24H,5,8,13-16H2,1H3,(H,29,37)(H,30,36)/t22-,23-,24-/m0/s1.

What are the key properties of (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 59121052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).