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

C32H27N3O9S — CID 70542023

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

benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70542023) has the molecular formula C32H27N3O9S and a molecular weight of 629.65 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70542023
• Molecular Formula: C32H27N3O9S
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.15
• IUPAC Name: benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-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)(OC(C)=O)[C@H]2SC1
• InChI: InChI=1S/C32H27N3O9S/c1-20(36)42-18-25-19-45-31-32(44-21(2)37,33-17-22-13-15-26(16-14-22)35(40)41)30(39)34(31)27(25)29(38)43-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-17,28,31H,18-19H2,1-2H3/t31-,32-/m1/s1
• InChIKey: HUKIJQQBEGBUFH-ROJLCIKYSA-N
• XLogP: 4.34
• TPSA: 154.71 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70542023) is benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-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)(OC(C)=O)[C@H]2SC1.

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

The InChIKey is HUKIJQQBEGBUFH-ROJLCIKYSA-N. The full InChI is InChI=1S/C32H27N3O9S/c1-20(36)42-18-25-19-45-31-32(44-21(2)37,33-17-22-13-15-26(16-14-22)35(40)41)30(39)34(31)27(25)29(38)43-28(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-17,28,31H,18-19H2,1-2H3/t31-,32-/m1/s1.

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

benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 629.65 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70542023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).