benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate

C79H73N7O11 — CID 158009600

IUPACbenzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(N)=O)CC2/C(=C\c3cc(CNC(c4ccccc4)(c4ccccc4)c4ccccc4)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.C[C@@]1(COC(N)=O)CC2/C(=C\c3cc(CO)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H44N4O5.C30H29N3O6/c1-48(33-57-47(50)56)31-42-41(45(54)53(42)44(48)46(55)58-43(35-17-7-2-8-18-35)36-19-9-3-10-20-36)30-40-29-34(27-28-51-40)32-52-49(37-21-11-4-12-22-37,38-23-13-5-14-24-38)39-25-15-6-16-26-39;1-30(18-38-29(31)37)16-24-23(15-22-14-19(17-34)12-13-32-22)27(35)33(24)26(30)28(36)39-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-30,42-44,52H,31-33H2,1H3,(H2,50,56);2-15,24-26,34H,16-18H2,1H3,(H2,31,37)/b41-30+;23-15+/t42?,44-,48-;24?,26-,30-/m00/s1
InChIKeyFESJRIKDFGDSQO-CCWOTUOYSA-N
MW1296.49 g/mol
LogP11.34
Rot. Bonds21

About benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 158009600) has the molecular formula C79H73N7O11 and a molecular weight of 1296.49 g/mol. Its IUPAC name is benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID158009600
Molecular FormulaC79H73N7O11
Molecular Weight1296.49 g/mol
Exact Mass1295.54
IUPAC Namebenzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(N)=O)CC2/C(=C\c3cc(CNC(c4ccccc4)(c4ccccc4)c4ccccc4)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.C[C@@]1(COC(N)=O)CC2/C(=C\c3cc(CO)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H44N4O5.C30H29N3O6/c1-48(33-57-47(50)56)31-42-41(45(54)53(42)44(48)46(55)58-43(35-17-7-2-8-18-35)36-19-9-3-10-20-36)30-40-29-34(27-28-51-40)32-52-49(37-21-11-4-12-22-37,38-23-13-5-14-24-38)39-25-15-6-16-26-39;1-30(18-38-29(31)37)16-24-23(15-22-14-19(17-34)12-13-32-22)27(35)33(24)26(30)28(36)39-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-30,42-44,52H,31-33H2,1H3,(H2,50,56);2-15,24-26,34H,16-18H2,1H3,(H2,31,37)/b41-30+;23-15+/t42?,44-,48-;24?,26-,30-/m00/s1
InChIKeyFESJRIKDFGDSQO-CCWOTUOYSA-N
XLogP11.34
TPSA255.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.49
LogP ≤ 511.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91210274
benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 162191175
benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158951254
sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 157401359
benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 162241275
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142484
(2R,3R,6E)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-(2-azaniumylethylcarbamoyloxymethyl)-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-[[4-oxo-4-[2-(4-phenylphenyl)propan-2-yloxy]butyl]carbamoyloxymethyl]-6-[[4-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 161114971
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-3-methyl-6-[[4-(4-nitrophenoxy)carbonyl-2-pyridinyl]methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 146027188
benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158924643
(2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 153037190
(2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 160588755
benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142609

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 158009600) is benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(COC(N)=O)CC2/C(=C\c3cc(CNC(c4ccccc4)(c4ccccc4)c4ccccc4)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.C[C@@]1(COC(N)=O)CC2/C(=C\c3cc(CO)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FESJRIKDFGDSQO-CCWOTUOYSA-N. The full InChI is InChI=1S/C49H44N4O5.C30H29N3O6/c1-48(33-57-47(50)56)31-42-41(45(54)53(42)44(48)46(55)58-43(35-17-7-2-8-18-35)36-19-9-3-10-20-36)30-40-29-34(27-28-51-40)32-52-49(37-21-11-4-12-22-37,38-23-13-5-14-24-38)39-25-15-6-16-26-39;1-30(18-38-29(31)37)16-24-23(15-22-14-19(17-34)12-13-32-22)27(35)33(24)26(30)28(36)39-25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-30,42-44,52H,31-33H2,1H3,(H2,50,56);2-15,24-26,34H,16-18H2,1H3,(H2,31,37)/b41-30+;23-15+/t42?,44-,48-;24?,26-,30-/m00/s1.
What are the key properties of benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 1296.49 g/mol, XLogP of 11.34, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 158009600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).