CHEBI:177705 - Birinapant

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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 Birinapant
ChEBI ID CHEBI:177705
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H56F2N8O6
Net Charge 0
Average Mass 806.957
Monoisotopic Mass 806.42909
InChI InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
InChIKey PKWRMUKBEYJEIX-DXXQBUJASA-N
SMILES FC1=CC=2NC(=C(C[C@H]3N(C[C@@H](O)C3)C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)C2C=C1)C=4NC5=C(C4C[C@H]6N(C[C@@H](O)C6)C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)C=CC(F)=C5
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 Birinapant (CHEBI:177705) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S)-N-[(2S)-1-[(2R,4S)-2-[[6-luoro-2-[6-luoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
Manual Xrefs Databases
27444380 ChemSpider
D10417 KEGG DRUG
DB11782 KEGG DRUG
GT6 PDBeChem
LSM-45858 LINCS
View more database links
Registry Number Type Source
1260251-31-7 CAS Registry Number ChemIDplus