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CHEBI:31781 - lopinavir

ChEBI IDCHEBI:31781
ChEBI Namelopinavir
Stars
DefinitionA dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon α- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir.
Last Modified23 April 2020
DownloadsMolfile

FormulaC37H48N4O5
Net Charge0
Average Mass628.814
Monoisotopic Mass628.36247
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
InChIInChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
InChIKeyKJHKTHWMRKYKJE-SUGCFTRWSA-N

Roles Classification

ChEBI Ontology
IUPAC Name 
(2S)-N-[(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide
Synonym  Source
LopinavirKEGG COMPOUND
Manual XrefsDatabases
C12871KEGG COMPOUND
AB1PDBeChem
D01425KEGG DRUG
DB01601DrugBank
HMDB0015539HMDB
LSM-6027LINCS
1601DrugCentral
Registry NumbersSources
Reaxys:9309881Reaxys
CAS:192725-17-0KEGG COMPOUND
CAS:192725-17-0ChemIDplus
Citations