benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H26N4O9S2 — CID 54297926

About benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54297926) has the molecular formula C30H26N4O9S2 and a molecular weight of 650.69 g/mol. Its IUPAC name is benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54297926
• Molecular Formula: C30H26N4O9S2
• Molecular Weight: 650.69 g/mol
• Exact Mass: 650.11
• IUPAC Name: benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N=Cc3ccc([N+](=O)[O-])cc3)(S(N)(=O)=O)[C@H]2SC1
• InChI: InChI=1S/C30H26N4O9S2/c1-19(35)42-17-23-18-44-29-30(45(31,40)41,32-16-20-12-14-24(15-13-20)34(38)39)28(37)33(29)25(23)27(36)43-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-16,26,29H,17-18H2,1H3,(H2,31,40,41)/t29-,30?/m1/s1
• InChIKey: SCBXSMQCVIEKNJ-IDCGIGBZSA-N
• XLogP: 3.06
• TPSA: 188.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.69
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54297926) is benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N=Cc3ccc([N+](=O)[O-])cc3)(S(N)(=O)=O)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SCBXSMQCVIEKNJ-IDCGIGBZSA-N. The full InChI is InChI=1S/C30H26N4O9S2/c1-19(35)42-17-23-18-44-29-30(45(31,40)41,32-16-20-12-14-24(15-13-20)34(38)39)28(37)33(29)25(23)27(36)43-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-16,26,29H,17-18H2,1H3,(H2,31,40,41)/t29-,30?/m1/s1.

What are the key properties of benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 650.69 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-7-sulfamoyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54297926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).