benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H36F2N6O9S2 — CID 134990306

About benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 134990306) has the molecular formula C37H36F2N6O9S2 and a molecular weight of 810.86 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 134990306
• Molecular Formula: C37H36F2N6O9S2
• Molecular Weight: 810.86 g/mol
• Exact Mass: 810.20
• IUPAC Name: benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3CCOC(=O)OCc3ccc(C)cc3)CO[C@@H]21
• InChI: InChI=1S/C37H36F2N6O9S2/c1-23-13-15-24(16-14-23)19-53-36(49)51-18-17-44-35(41-42-43-44)56-21-27-20-52-33-37(50-2,40-28(46)22-55-34(38)39)32(48)45(33)29(27)31(47)54-30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,30,33-34H,17-22H2,1-2H3,(H,40,46)/t33-,37+/m1/s1
• InChIKey: CJBXNTAUWROKRE-GOJCVTOHSA-N
• XLogP: 4.63
• TPSA: 173.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.86
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 134990306) is benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3CCOC(=O)OCc3ccc(C)cc3)CO[C@@H]21.

What is the InChIKey of benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CJBXNTAUWROKRE-GOJCVTOHSA-N. The full InChI is InChI=1S/C37H36F2N6O9S2/c1-23-13-15-24(16-14-23)19-53-36(49)51-18-17-44-35(41-42-43-44)56-21-27-20-52-33-37(50-2,40-28(46)22-55-34(38)39)32(48)45(33)29(27)31(47)54-30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,30,33-34H,17-22H2,1-2H3,(H,40,46)/t33-,37+/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 810.86 g/mol, XLogP of 4.63, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-7-methoxy-3-[[1-[2-[(4-methylphenyl)methoxycarbonyloxy]ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 134990306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).