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CHEBI:177448 - Epelsiban

ChEBI IDCHEBI:177448
ChEBI NameEpelsiban
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H38N4O4
Net Charge0
Average Mass518.658
Monoisotopic Mass518.28931
SMILES[H][C@]1(C2Cc3ccccc3C2)NC(=O)[C@@]([H])([C@@H](C)CC)N([C@@H](C(=O)N2CCOCC2)c2ccc(C)nc2C)C1=O
InChIInChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1
InChIKeyUWHCWRQFNKUYCG-QUZACWSFSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Epelsiban (CHEBI:177448) is a dipeptide (CHEBI:46761)
IUPAC Name 
(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethylpyridin-3-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
Manual XrefsDatabases
DB11934DrugBank
D10117KEGG DRUG
9809717ChemSpider
Registry NumbersSources
CAS:872599-83-2ChemIDplus