benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C32H30N4O5S — CID 88817533

About benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 88817533) has the molecular formula C32H30N4O5S and a molecular weight of 582.68 g/mol. Its IUPAC name is benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• PubChem CID: 88817533
• Molecular Formula: C32H30N4O5S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.19
• IUPAC Name: benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
• SMILES: C=C1CS[C@@H]2C(N3C(=O)C(c4ccccc4)N(N=O)C3(C)C)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H30N4O5S/c1-20-19-42-30-26(35-29(38)25(21-13-7-4-8-14-21)36(33-40)32(35,2)3)28(37)34(30)24(20)31(39)41-27(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-27,30H,1,19H2,2-3H3/t24?,25?,26?,30-/m1/s1
• InChIKey: GJKHRDKVRZEXNW-NPEWAYGDSA-N
• XLogP: 4.83
• TPSA: 99.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The IUPAC name of benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 88817533) is benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS[C@@H]2C(N3C(=O)C(c4ccccc4)N(N=O)C3(C)C)C(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

The InChIKey is GJKHRDKVRZEXNW-NPEWAYGDSA-N. The full InChI is InChI=1S/C32H30N4O5S/c1-20-19-42-30-26(35-29(38)25(21-13-7-4-8-14-21)36(33-40)32(35,2)3)28(37)34(30)24(20)31(39)41-27(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-27,30H,1,19H2,2-3H3/t24?,25?,26?,30-/m1/s1.

What are the key properties of benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?

benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 582.68 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-7-(2,2-dimethyl-3-nitroso-5-oxo-4-phenylimidazolidin-1-yl)-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 88817533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).