Saquinavir

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Systematic / IUPAC Name: N-[4-[3-(tert-Butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

ID: Reference2264

Other Names: Saguinavir;
N-[4-[3-(tert-Butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide;
N-[4-[3-[(tert-Butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide

Formula: C38H50N6O5

Class: Therapeutics/Prescription Drugs

Spectral Data

Saquinavir 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 Plus Orbitrap
No. of Spectral Trees 1
No. of Spectra 45
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 2/13/2015 9:29:29 AM
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Identificators

InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)
InChI Key QWAXKHKRTORLEM-UHFFFAOYSA-N
Canonical SMILES CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
CAS 127779208
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Other Names Saguinavir;
N-[4-[3-(tert-Butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide;
N-[4-[3-[(tert-Butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[oxo(2-quinolinyl)methyl]amino]butanediamide

In Other Databases

ChemSpider 2816541
Wikipedia Saquinavir
PubChem 3579812