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CHEBI:183655 - DM-4103

ChEBI IDCHEBI:183655
ChEBI NameDM-4103
Stars
DefinitionA 4-oxo monocarboxylic acid that is 4-oxobutanoic acid substituted at position 4 with a 5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl group. An oxobutyric acid metabolite of the vasopressin V2-receptor antagonist tolvaptan.
Last Modified15 November 2021
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC26H23ClN2O5
Net Charge0
Average Mass478.932
Monoisotopic Mass478.12955
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)CCC(=O)O)c(C)c1
InChIInChI=1S/C26H23ClN2O5/c1-15-5-3-4-6-19(15)25(33)28-18-8-9-20(16(2)13-18)26(34)29-22-10-7-17(27)14-21(22)23(30)11-12-24(31)32/h3-10,13-14H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)
InChIKeyPRTSBHBGYFDAAS-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
ChEBI Ontology
Outgoing Relation(s)
DM-4103 (CHEBI:183655) has functional parent tolvaptan (CHEBI:32246)
DM-4103 (CHEBI:183655) has role drug metabolite (CHEBI:49103)
DM-4103 (CHEBI:183655) is a 4-oxo monocarboxylic acid (CHEBI:35950)
DM-4103 (CHEBI:183655) is a benzenedicarboxamide (CHEBI:38800)
IUPAC Name 
4-{5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl}-4-oxobutanoic acid
Citations