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

C22H26N4O6 — CID 59120960

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

(4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 59120960) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is (4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 59120960
• Molecular Formula: C22H26N4O6
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.19
• IUPAC Name: (4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: CC[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)C(=O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C22H26N4O6/c1-2-15(13-27)23-20(30)17-9-6-12-25-18(28)11-10-16(22(32)26(17)25)24-21(31)19(29)14-7-4-3-5-8-14/h3-5,7-8,13,15-17H,2,6,9-12H2,1H3,(H,23,30)(H,24,31)/t15-,16-,17-/m0/s1
• InChIKey: VMCBJWBHMDPZAL-ULQDDVLXSA-N
• XLogP: -0.02
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 59120960) is (4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

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

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

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

The InChIKey is VMCBJWBHMDPZAL-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-2-15(13-27)23-20(30)17-9-6-12-25-18(28)11-10-16(22(32)26(17)25)24-21(31)19(29)14-7-4-3-5-8-14/h3-5,7-8,13,15-17H,2,6,9-12H2,1H3,(H,23,30)(H,24,31)/t15-,16-,17-/m0/s1.

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

(4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 442.47 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 59120960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).