Lopinavir

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Systematic / IUPAC Name: (2S)-N-[(2S,4S,5S)-5-{[(2,6-Dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenyl-2-hexanyl]-3-methyl-2-(2-oxotetrahydro-1(2H)-pyrimidinyl)butanamide

ID: Reference7582

Other Names: Aluviran;
Koletra;
LPV;
(S)-N-{(2S,4S,5S)-5-[2-(2,6-Dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide ;
(2S)-N-((1S,3S,4S)-1-Benzyl-4-{[2-(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenyl-pentyl)-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide ; more

Formula: C37H48N4O5

Class: Therapeutics/Prescription Drugs

Spectral Data

Lopinavir mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 108
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/20/2018 8:44:49 AM
View Mass Spec Data > >

Identificators

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
InChI Key KJHKTHWMRKYKJE-SUGCFTRWSA-N
Canonical SMILES CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O
CAS
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Other Names Aluviran;
Koletra;
LPV;
(S)-N-{(2S,4S,5S)-5-[2-(2,6-Dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide ;
(2S)-N-((1S,3S,4S)-1-Benzyl-4-{[2-(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenyl-pentyl)-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide ;
(2S)-N-{(2S,4S,5S)-5-[2-(2,6-Dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide ;
(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;
N-(4-{[(2,6-Dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-α-(1-methylethyl)-2-oxo-1(2H)-pydrimidineacetamide ;
N-{1-Benzyl-4-[2-(2,6-dimethyl-phenoxy)-acetylamino]-3-hydroxy-5-phenyl-pentyl}-3-methyl-2-(2-oxo-tetrahydro-pyrimidin-1-yl)-butyramide ;
1(2H)-Pyrimidineacetamide, N-((1S,3S,4S)-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl)tetrahydro-α-(1-methylethyl)-2-oxo, (aS)-

In Other Databases

Wikipedia Lopinavir
PubChem 92727
ChEBI CHEBI:31781
DrugBank DB01601
KEGG C12871; D01425; D02498
ChemSpider 83706
ChEMBL CHEMBL729
HMDb HMDB15539
ChemIDPlus 192725170; 369372474