benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C37H36FN3O6S — CID 67720208

IUPACbenzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(Cc3ccccc3F)=C3CCNC3=O)CS[C@H]12
InChIInChI=1S/C37H36FN3O6S/c1-37(2,3)47-36(45)40-29-33(43)41-30(35(44)46-31(22-12-6-4-7-13-22)23-14-8-5-9-15-23)27(21-48-34(29)41)26(25-18-19-39-32(25)42)20-24-16-10-11-17-28(24)38/h4-17,29,31,34H,18-21H2,1-3H3,(H,39,42)(H,40,45)/t29-,34-/m1/s1
InChIKeyTWENOPCGUQLAID-ANHUGMMASA-N
MW669.78 g/mol
LogP5.58
Rot. Bonds8

About benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67720208) has the molecular formula C37H36FN3O6S and a molecular weight of 669.78 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID67720208
Molecular FormulaC37H36FN3O6S
Molecular Weight669.78 g/mol
Exact Mass669.23
IUPAC Namebenzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C(Cc3ccccc3F)=C3CCNC3=O)CS[C@H]12
InChIInChI=1S/C37H36FN3O6S/c1-37(2,3)47-36(45)40-29-33(43)41-30(35(44)46-31(22-12-6-4-7-13-22)23-14-8-5-9-15-23)27(21-48-34(29)41)26(25-18-19-39-32(25)42)20-24-16-10-11-17-28(24)38/h4-17,29,31,34H,18-21H2,1-3H3,(H,39,42)(H,40,45)/t29-,34-/m1/s1
InChIKeyTWENOPCGUQLAID-ANHUGMMASA-N
XLogP5.58
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67667237
benzhydryl (6R,7R)-3-[(1E)-2-cyano-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142681321
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[naphthalen-1-yl-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67719818
benzhydryl (6R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70147912
benzhydryl (6R)-3-[(E)-2-chloroethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88686871
benzhydryl (6R,7R)-3-[2-(1H-imidazol-2-ylsulfanyl)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139680325
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(Z)-3-phenoxyprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139650933
benzhydryl (6S,7R)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-3-methylsulfinyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57222620
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-(2-methyl-3-pyridinyl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67816471
benzhydryl (6R,7R)-3-[(E)-2-(1-methylpiperidin-4-yl)sulfanylethenyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139625170
benzhydryl (6S,7R)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54314708
benzhydryl (6S,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-(2-pyridin-2-ylsulfanylethenyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67573165

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67720208) is benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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(Cc3ccccc3F)=C3CCNC3=O)CS[C@H]12.
What is the InChIKey of benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is TWENOPCGUQLAID-ANHUGMMASA-N. The full InChI is InChI=1S/C37H36FN3O6S/c1-37(2,3)47-36(45)40-29-33(43)41-30(35(44)46-31(22-12-6-4-7-13-22)23-14-8-5-9-15-23)27(21-48-34(29)41)26(25-18-19-39-32(25)42)20-24-16-10-11-17-28(24)38/h4-17,29,31,34H,18-21H2,1-3H3,(H,39,42)(H,40,45)/t29-,34-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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 669.78 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-3-[2-(2-fluorophenyl)-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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 67720208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).