
Mrv0541 09161415172D          
 
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M  END
> <ID>
CHEBI:31781

> <NAME>
lopinavir

> <DEFINITION>
A 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.

> <STAR>
3

> <SYNONYM>
Lopinavir

> <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

> <FORMULA>
C37H48N4O5

> <MASS>
628.80080

> <MONOISOTOPIC_MASS>
628.36247

> <CHARGE>
0

> <SMILES>
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1

> <INCHI>
InChI=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

> <INCHIKEY>
KJHKTHWMRKYKJE-SUGCFTRWSA-N

> <CAS_REGISTRY_NUMBER>
192725-17-0

> <REAXYS_REGISTRY_NUMBER>
9309881

> <CHEMIDPLUS>
192725-17-0

> <DRUGBANK_ACCESSION>
DB01601

> <HMDB_ACCESSION>
HMDB0015539

> <KEGG_COMPOUND_ACCESSION>
C12871

> <KEGG_DRUG_ACCESSION>
D01425

> <LINCS_ACCESSION>
LSM-6027

> <PDBECHEM_ACCESSION>
AB1

> <PUBMED_CITATION>
24014186; 24518130; 24566184; 24805184; 24906762; 24958908; 25120613

$$$$