benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C39H53N3O6S2Si — CID 139923588

About benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139923588) has the molecular formula C39H53N3O6S2Si and a molecular weight of 752.09 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-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,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139923588
• Molecular Formula: C39H53N3O6S2Si
• Molecular Weight: 752.09 g/mol
• Exact Mass: 751.31
• IUPAC Name: benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CS[C@H]3CCN(CCO[Si](C)(C)C(C)(C)C)C3)CS[C@H]12
• InChI: InChI=1S/C39H53N3O6S2Si/c1-38(2,3)48-37(45)40-31-34(43)42-32(36(44)47-33(27-15-11-9-12-16-27)28-17-13-10-14-18-28)29(26-50-35(31)42)20-24-49-30-19-21-41(25-30)22-23-46-51(7,8)39(4,5)6/h9-18,20,24,30-31,33,35H,19,21-23,25-26H2,1-8H3,(H,40,45)/t30-,31+,35+/m0/s1
• InChIKey: NEBKADUABFMRSN-LUFHZVBGSA-N
• XLogP: 7.72
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.09
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-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,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139923588) is benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-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,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-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,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=CS[C@H]3CCN(CCO[Si](C)(C)C(C)(C)C)C3)CS[C@H]12.

What is the InChIKey of benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NEBKADUABFMRSN-LUFHZVBGSA-N. The full InChI is InChI=1S/C39H53N3O6S2Si/c1-38(2,3)48-37(45)40-31-34(43)42-32(36(44)47-33(27-15-11-9-12-16-27)28-17-13-10-14-18-28)29(26-50-35(31)42)20-24-49-30-19-21-41(25-30)22-23-46-51(7,8)39(4,5)6/h9-18,20,24,30-31,33,35H,19,21-23,25-26H2,1-8H3,(H,40,45)/t30-,31+,35+/m0/s1.

What are the key properties of benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-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 752.09 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-[2-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-3-yl]sulfanylethenyl]-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 139923588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).