benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C41H42FN3O9S — CID 67720149

About benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 67720149) has the molecular formula C41H42FN3O9S and a molecular weight of 771.86 g/mol. Its IUPAC name is benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 67720149
• Molecular Formula: C41H42FN3O9S
• Molecular Weight: 771.86 g/mol
• Exact Mass: 771.26
• IUPAC Name: benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C(=C3CCNC3=O)c3ccc(OC(=O)OC(C)(C)C)cc3F)=CS[C@H]12
• InChI: InChI=1S/C41H42FN3O9S/c1-40(2,3)53-38(49)44-31-35(47)45-32(37(48)52-33(23-13-9-7-10-14-23)24-15-11-8-12-16-24)28(22-55-36(31)45)30(27-19-20-43-34(27)46)26-18-17-25(21-29(26)42)51-39(50)54-41(4,5)6/h7-18,21-22,31-33,36H,19-20H2,1-6H3,(H,43,46)(H,44,49)/t31-,32-,36-/m1/s1
• InChIKey: NJDQDSBRXLAECX-BBXAZUCGSA-N
• XLogP: 6.81
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.86
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 67720149) is benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C(=C3CCNC3=O)c3ccc(OC(=O)OC(C)(C)C)cc3F)=CS[C@H]12.

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

The InChIKey is NJDQDSBRXLAECX-BBXAZUCGSA-N. The full InChI is InChI=1S/C41H42FN3O9S/c1-40(2,3)53-38(49)44-31-35(47)45-32(37(48)52-33(23-13-9-7-10-14-23)24-15-11-8-12-16-24)28(22-55-36(31)45)30(27-19-20-43-34(27)46)26-18-17-25(21-29(26)42)51-39(50)54-41(4,5)6/h7-18,21-22,31-33,36H,19-20H2,1-6H3,(H,43,46)(H,44,49)/t31-,32-,36-/m1/s1.

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

benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 771.86 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6R,7R)-3-[[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-(2-oxopyrrolidin-3-ylidene)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 67720149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).