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CHEBI:125163 - 4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylic acid bis(2-methylsulfonylethyl) ester

ChEBI IDCHEBI:125163
ChEBI Name4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylic acid bis(2-methylsulfonylethyl) ester
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DownloadsMolfile
FormulaC37H45F3N2O10S2
Net Charge0
Average Mass798.899
Monoisotopic Mass798.24677
SMILESCS(=O)(=O)CCOC(=O)C1=CC(CCCO)=CC(c2ccc(CN3CCCC3)cc2)N(Cc2cccc(OC(F)(F)F)c2)C=C1C(=O)OCCS(C)(=O)=O
InChIInChI=1S/C37H45F3N2O10S2/c1-53(46,47)19-17-50-35(44)32-22-28(8-6-16-43)23-34(30-12-10-27(11-13-30)24-41-14-3-4-15-41)42(26-33(32)36(45)51-18-20-54(2,48)49)25-29-7-5-9-31(21-29)52-37(38,39)40/h5,7,9-13,21-23,26,34,43H,3-4,6,8,14-20,24-25H2,1-2H3
InChIKeyMNIDKIPJVGQOEN-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
4-(3-hydroxypropyl)-2-[4-(1-pyrrolidinylmethyl)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]-2H-azocine-6,7-dicarboxylic acid bis(2-methylsulfonylethyl) ester (CHEBI:125163) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
LSM-36628LINCS