2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

C22H27N3O6 — CID 163631460

About 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate

2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (PubChem CID 163631460) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
• PubChem CID: 163631460
• Molecular Formula: C22H27N3O6
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.19
• IUPAC Name: 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
• SMILES: CC(C)COC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)C(=O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C22H27N3O6/c1-14(2)13-31-22(30)17-9-6-12-24-18(26)11-10-16(21(29)25(17)24)23-20(28)19(27)15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,23,28)/t16-,17-/m0/s1
• InChIKey: HWLCWIDGIRQYTH-IRXDYDNUSA-N
• XLogP: 1.08
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?

The IUPAC name of 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate (CID 163631460) is 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate.

What is the SMILES notation for 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?

The canonical SMILES for 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is CC(C)COC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)C(=O)c3ccccc3)C(=O)N12.

What is the InChIKey of 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?

The InChIKey is HWLCWIDGIRQYTH-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-14(2)13-31-22(30)17-9-6-12-24-18(26)11-10-16(21(29)25(17)24)23-20(28)19(27)15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,23,28)/t16-,17-/m0/s1.

What are the key properties of 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate?

2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate is sourced from PubChem (CID 163631460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).