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

C36H34N4O8S — CID 67719886

IUPACbenzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C=C3CCN(c4cccc([N+](=O)[O-])c4)C3=O)=CS[C@H]12
InChIInChI=1S/C36H34N4O8S/c1-36(2,3)48-35(44)37-28-32(42)39-29(34(43)47-30(22-11-6-4-7-12-22)23-13-8-5-9-14-23)25(21-49-33(28)39)19-24-17-18-38(31(24)41)26-15-10-16-27(20-26)40(45)46/h4-16,19-21,28-30,33H,17-18H2,1-3H3,(H,37,44)/t28-,29-,33-/m1/s1
InChIKeyIKDZTJULYFSXRM-GOGFDQBKSA-N
MW682.76 g/mol
LogP5.65
Rot. Bonds8

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

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 67719886) has the molecular formula C36H34N4O8S and a molecular weight of 682.76 g/mol. Its IUPAC name is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID67719886
Molecular FormulaC36H34N4O8S
Molecular Weight682.76 g/mol
Exact Mass682.21
IUPAC Namebenzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C=C3CCN(c4cccc([N+](=O)[O-])c4)C3=O)=CS[C@H]12
InChIInChI=1S/C36H34N4O8S/c1-36(2,3)48-35(44)37-28-32(42)39-29(34(43)47-30(22-11-6-4-7-12-22)23-13-8-5-9-14-23)25(21-49-33(28)39)19-24-17-18-38(31(24)41)26-15-10-16-27(20-26)40(45)46/h4-16,19-21,28-30,33H,17-18H2,1-3H3,(H,37,44)/t28-,29-,33-/m1/s1
InChIKeyIKDZTJULYFSXRM-GOGFDQBKSA-N
XLogP5.65
TPSA148.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 67720050
benzhydryl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 85286278
benzhydryl (2S,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxo-1-prop-2-enylpyrrolidin-3-ylidene)methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 57001084
benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 67720667
benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[[2-oxo-1-(pyridin-2-ylmethyl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 67668943
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
benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(E)-[2-oxo-1-(1-prop-2-enoxycarbonylpiperidin-4-yl)pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 67722346
benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 18604298
benzhydryl (6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1-naphthalen-1-yl-2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67719820
benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-3-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70146240
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
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 156663121

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-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]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 67719886) is benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-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]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-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]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-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=C3CCN(c4cccc([N+](=O)[O-])c4)C3=O)=CS[C@H]12.
What is the InChIKey of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is IKDZTJULYFSXRM-GOGFDQBKSA-N. The full InChI is InChI=1S/C36H34N4O8S/c1-36(2,3)48-35(44)37-28-32(42)39-29(34(43)47-30(22-11-6-4-7-12-22)23-13-8-5-9-14-23)25(21-49-33(28)39)19-24-17-18-38(31(24)41)26-15-10-16-27(20-26)40(45)46/h4-16,19-21,28-30,33H,17-18H2,1-3H3,(H,37,44)/t28-,29-,33-/m1/s1.
What are the key properties of benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 682.76 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,6R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 67719886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).