benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H37N3O11S — CID 67861089

About benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67861089) has the molecular formula C37H37N3O11S and a molecular weight of 731.78 g/mol. Its IUPAC name is benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67861089
• Molecular Formula: C37H37N3O11S
• Molecular Weight: 731.78 g/mol
• Exact Mass: 731.21
• IUPAC Name: benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)Oc1ccc(NC(=O)OCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)OC(C)(C)C)[C@H]3SC2)cc1OC(C)=O
• InChI: InChI=1S/C37H37N3O11S/c1-21(41)48-27-17-16-26(18-28(27)49-22(2)42)38-35(45)47-19-25-20-52-33-29(39-36(46)51-37(3,4)5)32(43)40(33)30(25)34(44)50-31(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-18,29,31,33H,19-20H2,1-5H3,(H,38,45)(H,39,46)/t29?,33-/m1/s1
• InChIKey: FTSCLDFECKCEMS-FYEOKJGGSA-N
• XLogP: 5.48
• TPSA: 175.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.78
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67861089) is benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)Oc1ccc(NC(=O)OCC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)OC(C)(C)C)[C@H]3SC2)cc1OC(C)=O.

What is the InChIKey of benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FTSCLDFECKCEMS-FYEOKJGGSA-N. The full InChI is InChI=1S/C37H37N3O11S/c1-21(41)48-27-17-16-26(18-28(27)49-22(2)42)38-35(45)47-19-25-20-52-33-29(39-36(46)51-37(3,4)5)32(43)40(33)30(25)34(44)50-31(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-18,29,31,33H,19-20H2,1-5H3,(H,38,45)(H,39,46)/t29?,33-/m1/s1.

What are the key properties of benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 731.78 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[(3,4-diacetyloxyphenyl)carbamoyloxymethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67861089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).