[3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate

C31H41N5O11S — CID 67022183

About [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate

[3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate (PubChem CID 67022183) has the molecular formula C31H41N5O11S and a molecular weight of 691.76 g/mol. Its IUPAC name is [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate
• PubChem CID: 67022183
• Molecular Formula: C31H41N5O11S
• Molecular Weight: 691.76 g/mol
• Exact Mass: 691.25
• IUPAC Name: [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate
• SMILES: CC1=CC(C(=O)OCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C2CCCN3C(=O)CCC(NS(C)(=O)=O)C(=O)N23)(c2ccccc2)NO1
• InChI: InChI=1S/C31H41N5O11S/c1-19-17-31(34-47-19,20-10-7-6-8-11-20)29(42)45-18-24(37)22(16-26(39)46-30(2,3)4)32-27(40)23-12-9-15-35-25(38)14-13-21(28(41)36(23)35)33-48(5,43)44/h6-8,10-11,17,21-23,33-34H,9,12-16,18H2,1-5H3,(H,32,40)
• InChIKey: PGUVMHXKWZKJEP-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 206.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate?

The IUPAC name of [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate (CID 67022183) is [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate.

What is the SMILES notation for [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate?

The canonical SMILES for [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate is CC1=CC(C(=O)OCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C2CCCN3C(=O)CCC(NS(C)(=O)=O)C(=O)N23)(c2ccccc2)NO1.

What is the InChIKey of [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate?

The InChIKey is PGUVMHXKWZKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O11S/c1-19-17-31(34-47-19,20-10-7-6-8-11-20)29(42)45-18-24(37)22(16-26(39)46-30(2,3)4)32-27(40)23-12-9-15-35-25(38)14-13-21(28(41)36(23)35)33-48(5,43)44/h6-8,10-11,17,21-23,33-34H,9,12-16,18H2,1-5H3,(H,32,40).

What are the key properties of [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate?

[3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate has a molecular weight of 691.76 g/mol, XLogP of 0.10, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 67022183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).