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

C38H36F3N3O6S — CID 67719781

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

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 67719781) has the molecular formula C38H36F3N3O6S and a molecular weight of 719.78 g/mol. Its IUPAC name is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
• PubChem CID: 67719781
• Molecular Formula: C38H36F3N3O6S
• Molecular Weight: 719.78 g/mol
• Exact Mass: 719.23
• IUPAC Name: benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ylidene]methyl]-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=C3\CCN(Cc4ccc(C(F)(F)F)cc4)C3=O)=CS[C@H]12
• InChI: InChI=1S/C38H36F3N3O6S/c1-37(2,3)50-36(48)42-29-33(46)44-30(35(47)49-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)27(22-51-34(29)44)20-26-18-19-43(32(26)45)21-23-14-16-28(17-15-23)38(39,40)41/h4-17,20,22,29-31,34H,18-19,21H2,1-3H3,(H,42,48)/b26-20+/t29-,30-,34-/m1/s1
• InChIKey: KLNCGDVLEGNNLT-RSJRVDKXSA-N
• XLogP: 6.76
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.78
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 67719781) is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ylidene]methyl]-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=C3\CCN(Cc4ccc(C(F)(F)F)cc4)C3=O)=CS[C@H]12.

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

The InChIKey is KLNCGDVLEGNNLT-RSJRVDKXSA-N. The full InChI is InChI=1S/C38H36F3N3O6S/c1-37(2,3)50-36(48)42-29-33(46)44-30(35(47)49-31(24-10-6-4-7-11-24)25-12-8-5-9-13-25)27(22-51-34(29)44)20-26-18-19-43(32(26)45)21-23-14-16-28(17-15-23)38(39,40)41/h4-17,20,22,29-31,34H,18-19,21H2,1-3H3,(H,42,48)/b26-20+/t29-,30-,34-/m1/s1.

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

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 719.78 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 67719781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).