(4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C29H30N4O8 — CID 66756795

About (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 66756795) has the molecular formula C29H30N4O8 and a molecular weight of 562.58 g/mol. Its IUPAC name is (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 66756795
• Molecular Formula: C29H30N4O8
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.21
• IUPAC Name: (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: O=C1C[C@H](NC(=O)[C@@H]2CCCN3C(=O)CC[C@H](NC(=O)C(=O)c4ccccc4)C(=O)N23)[C@H](OCc2ccccc2)O1
• InChI: InChI=1S/C29H30N4O8/c34-23-14-13-20(30-27(38)25(36)19-10-5-2-6-11-19)28(39)33-22(12-7-15-32(23)33)26(37)31-21-16-24(35)41-29(21)40-17-18-8-3-1-4-9-18/h1-6,8-11,20-22,29H,7,12-17H2,(H,30,38)(H,31,37)/t20-,21-,22-,29+/m0/s1
• InChIKey: NFOSLLRGEXJBOR-LLIWRNBMSA-N
• XLogP: 0.86
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 66756795) is (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-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-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is O=C1C[C@H](NC(=O)[C@@H]2CCCN3C(=O)CC[C@H](NC(=O)C(=O)c4ccccc4)C(=O)N23)[C@H](OCc2ccccc2)O1.

What is the InChIKey of (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is NFOSLLRGEXJBOR-LLIWRNBMSA-N. The full InChI is InChI=1S/C29H30N4O8/c34-23-14-13-20(30-27(38)25(36)19-10-5-2-6-11-19)28(39)33-22(12-7-15-32(23)33)26(37)31-21-16-24(35)41-29(21)40-17-18-8-3-1-4-9-18/h1-6,8-11,20-22,29H,7,12-17H2,(H,30,38)(H,31,37)/t20-,21-,22-,29+/m0/s1.

What are the key properties of (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 66756795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).