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

C27H29N7O6 — CID 90718730

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

(4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 90718730) has the molecular formula C27H29N7O6 and a molecular weight of 547.57 g/mol. Its IUPAC name is (4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 90718730
• Molecular Formula: C27H29N7O6
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.22
• IUPAC Name: (4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)N12)C(=O)C=[N+]=[N-]
• InChI: InChI=1S/C27H29N7O6/c1-17(23(35)16-29-28)30-25(37)22-8-5-15-33-24(36)14-13-21(26(38)34(22)33)32-27(39)31-18-9-11-20(12-10-18)40-19-6-3-2-4-7-19/h2-4,6-7,9-12,16-17,21-22H,5,8,13-15H2,1H3,(H,30,37)(H2,31,32,39)/t17-,21-,22-/m0/s1
• InChIKey: RJNOAGIAOAYSIZ-HSQYWUDLSA-N
• XLogP: 1.87
• TPSA: 173.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 90718730) is (4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-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)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)N12)C(=O)C=[N+]=[N-].

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

The InChIKey is RJNOAGIAOAYSIZ-HSQYWUDLSA-N. The full InChI is InChI=1S/C27H29N7O6/c1-17(23(35)16-29-28)30-25(37)22-8-5-15-33-24(36)14-13-21(26(38)34(22)33)32-27(39)31-18-9-11-20(12-10-18)40-19-6-3-2-4-7-19/h2-4,6-7,9-12,16-17,21-22H,5,8,13-15H2,1H3,(H,30,37)(H2,31,32,39)/t17-,21-,22-/m0/s1.

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

(4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 547.57 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 90718730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).