EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:77736 - (S)-verapamil

ChEBI IDCHEBI:77736
ChEBI Name(S)-verapamil
Stars
ASCII Name(S)-verapamil
DefinitionA 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration.
Last Modified18 March 2014
SubmitterGareth Owen
DownloadsMolfile
FormulaC27H38N2O4
Net Charge0
Average Mass454.611
Monoisotopic Mass454.28316
SMILESCOc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1
InChIKeySGTNSNPWRIOYBX-MHZLTWQESA-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)
(S)-verapamil (CHEBI:77736) is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (CHEBI:77733)
(S)-verapamil (CHEBI:77736) is conjugate base of (S)-verapamil(1+) (CHEBI:77738)
(S)-verapamil (CHEBI:77736) is enantiomer of dexverapamil (CHEBI:77734)
Incoming Relation(s)
verapamil (CHEBI:9948) has part (S)-verapamil (CHEBI:77736)
(S)-verapamil(1+) (CHEBI:77738) is conjugate acid of (S)-verapamil (CHEBI:77736)
dexverapamil (CHEBI:77734) is enantiomer of (S)-verapamil (CHEBI:77736)
IUPAC Name 
(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
Synonyms  Source
(−)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrileChEBI
(S)-(−)-verapamilChEBI
(−)-(S)-verapamilChEBI
(−)-verapamilChEBI
Registry NumbersSources
Reaxys:5314473Reaxys