N-[(2S,3R)-4-(Cyclopropylamino)-3-Hydroxy-1-Phenyl-2-Butanyl]-5-[Methyl(Methylsulfonyl)Amino]-N'-[(1R)-1-Phenylethyl]Isophthalamide

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Properties Simple | Detailed

Formula C31H38N4O5S
IUPAC Name n1-[(1s,2r)-1-benzyl-3-(cyclopropylamino)-2-hydroxy-propyl]-5-[methyl(methylsulfonyl)amino]-n3-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
Molecular Mass 578.722 g·mol−1
Heat of Formation -593.0 ± 16.7 kJ·mol−1
Dipole Moment 2.60 ± 1.08 D
Volume 710.73 Å 3
Surface Area 557.37 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy -0.65 ± eV
Point Group Symmetry C1
Synonyms
  • 5ha
  • beta-secretase inhibitor iv
  • merck-3
  • n'-[(1s,2r)-1-(benzyl)-3-(cyclopropylamino)-2-hydroxy-propyl]-5-(mesyl-methyl-amino)-n-[(1r)-1-phenylethyl]isophthalamide
  • n'-[(1s,2r)-3-(cyclopropylamino)-2-hydroxy-1-(phenylmethyl)propyl]-5-(methyl-methylsulfonyl-amino)-n-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
  • n'-[(1s,2r)-3-(cyclopropylamino)-2-hydroxy-1-(phenylmethyl)propyl]-5-(methyl-methylsulfonylamino)-n-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
  • n'-[(2s,3r)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-butan-2-yl]-5-(methyl-methylsulfonyl-amino)-n-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
  • n'-[(2s,3r)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(methyl-methylsulfonylamino)-n-[(1r)-1-phenylethyl]benzene-1,3-dicarboxamide
  • n-[(1s,2r)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-n'-[(1r)-1-phenylethyl]isophthalamide
InChIKey VPNIQGRFZCTBEZ-SPTGULJVSA-N
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