CHEBI:177448 - Epelsiban

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Epelsiban
ChEBI ID CHEBI:177448
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H38N4O4
Net Charge 0
Average Mass 518.658
Monoisotopic Mass 518.28931
InChI InChI=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
InChIKey UWHCWRQFNKUYCG-QUZACWSFSA-N
SMILES O=C1N([C@]([C@H](CC)C)(C(=O)N[C@@]1(C2CC=3C(C2)=CC=CC3)[H])[H])[C@H](C4=C(N=C(C=C4)C)C)C(=O)N5CCOCC5
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
9809717 ChemSpider
D10117 KEGG DRUG
DB11934 KEGG DRUG
View more database links
Registry Number Type Source
872599-83-2 CAS Registry Number ChemIDplus