(4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C22H28N6O6 — CID 90755142

About (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 90755142) has the molecular formula C22H28N6O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 90755142
• Molecular Formula: C22H28N6O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.21
• IUPAC Name: (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccco3)C(=O)N12)C(=O)C=[N+]=[N-]
• InChI: InChI=1S/C22H28N6O6/c1-13(2)11-15(17(29)12-24-23)26-20(31)16-5-3-9-27-19(30)8-7-14(22(33)28(16)27)25-21(32)18-6-4-10-34-18/h4,6,10,12-16H,3,5,7-9,11H2,1-2H3,(H,25,32)(H,26,31)/t14-,15-,16-/m0/s1
• InChIKey: GGOOWLHAJYJISI-JYJNAYRXSA-N
• XLogP: 0.31
• TPSA: 165.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	2
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-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 90755142) is (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccco3)C(=O)N12)C(=O)C=[N+]=[N-].

What is the InChIKey of (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is GGOOWLHAJYJISI-JYJNAYRXSA-N. The full InChI is InChI=1S/C22H28N6O6/c1-13(2)11-15(17(29)12-24-23)26-20(31)16-5-3-9-27-19(30)8-7-14(22(33)28(16)27)25-21(32)18-6-4-10-34-18/h4,6,10,12-16H,3,5,7-9,11H2,1-2H3,(H,25,32)(H,26,31)/t14-,15-,16-/m0/s1.

What are the key properties of (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-[(3S)-1-diazo-5-methyl-2-oxohexan-3-yl]-7-(furan-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 90755142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).