CHEBI:177549 - palinavir

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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 palinavir
ChEBI ID CHEBI:177549
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H52N6O5
Net Charge 0
Average Mass 708.904
Monoisotopic Mass 708.39992
InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
InChIKey RXBWRFDZXRAEJT-SZNOJMITSA-N
SMILES O([C@H]1C[C@H](N(CC1)C[C@@H](O)[C@@H](NC(=O)[C@@H](NC(=O)C2=NC=3C(C=C2)=CC=CC3)C(C)C)CC4=CC=CC=C4)C(=O)NC(C)(C)C)CC5=CC=NC=C5
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing palinavir (CHEBI:177549) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Manual Xrefs Databases
65793 ChemSpider
D03840 KEGG DRUG
View more database links
Registry Number Type Source
154612-39-2 CAS Registry Number ChemIDplus