46155 <common-name>2-6-di-tert-butyl-4-methylcyclohexyl 5-{[bis(2-ethoxy-2-oxoethyl)carbamoyl]oxy}-2-(4-tert-butylphenyl)-6-cyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C41H59N5O8</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T12:47:35Z</created-at> <updated-at type="dateTime">2026-03-26T19:54:29Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCOC(=O)CN(CC(=O)OCC)C(=O)OC1=C(C#N)C(C(O)=O)=C2NC(NN12)(C1CC(C)CCC1(C(C)(C)C)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C</moldb-smiles> <moldb-formula>C41H59N5O8</moldb-formula> <moldb-inchi>InChI=1S/C41H59N5O8/c1-13-52-30(47)23-45(24-31(48)53-14-2)36(51)54-34-28(22-42)32(35(49)50)33-43-41(44-46(33)34,27-17-15-26(16-18-27)37(4,5)6)29-21-25(3)19-20-40(29,38(7,8)9)39(10,11)12/h15-18,25,29,43-44H,13-14,19-21,23-24H2,1-12H3,(H,49,50)</moldb-inchi> <moldb-inchikey>BYLFDXMFLKOKHK-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">749.95</moldb-average-mass> <moldb-mono-mass type="decimal">749.43636388</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM045050</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007137</stoff-ident-id> <susdat-id>NS00001844</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>172.21999999999997</moldb-polar-surface-area> <moldb-refractivity>216.301</moldb-refractivity> <moldb-polarizability>82.57125501479854</moldb-polarizability> <moldb-rotatable-bond-count>16</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>4.659510333075787</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.853558791740668</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>6.81</moldb-alogps-logp> <moldb-alogps-logs>-5.32</moldb-alogps-logs> <moldb-alogps-solubility>3.62e-03 g/l</moldb-alogps-solubility> </compound>