Saquinavir

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Properties Simple | Detailed

Formula C38H50N6O5
IUPAC Name (2s)-n-[(1s,2r)-3-[(2s,3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide
Molecular Mass 670.841 g·mol−1
Heat of Formation -861.2 ± 16.7 kJ·mol−1
Dipole Moment 6.96 ± 1.08 D
Volume 839.76 Å 3
Surface Area 580.15 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -1.09 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-n-[(1s,2r)-3-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-1-(benzyl)-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)succinamide
  • (2s)-n-[(1s,2r)-3-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-2-hydroxy-1-(phenylmethyl)propyl]-2-(quinoline-2-carbonylamino)butanediamide
  • (2s)-n-[(1s,2r)-3-[(3s,4as,8as)-3-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[[oxo-(2-quinolyl)methyl]amino]butanediamide
  • (2s)-n-[(2s,3r)-4-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide
  • (2s)-n-[(2s,3r)-4-[(3s,4as,8as)-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
  • 149845-06-7 (mesylate salt)
  • bpbio1_001373
  • butanediamide, n1-[(1s,2r)-3-[(3s,4as,8as)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1h)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2s)-
  • cis-n-tert-butyl-decahydro-2-[2(r)-hydroxy-4-phenyl-3(s)-[[n-2-quinolylcarbonyl-l-asparaginyl]amino]butyl]-(4as)-isoquinoline-3(s)-carboxamide
  • d00429
  • ks-1110
  • qnc-asn-hph-diq-ntb
  • ro 318959
  • ro-31-8959
  • roc
  • saquinavir (jan/usp/inn)
InChIKey QWAXKHKRTORLEM-UGJKXSETSA-N
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