N-[(1R)-1-(4-Fluorophenyl)Ethyl]-N'-[(2S)-1-{[(2S)-1-(Isobutylamino)-1-Oxo-2-Propanyl]Amino}-3-Phenyl-2-Propanyl]-5-[Methyl(Methylsulfonyl)Amino]Isophthalamide

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Properties Simple | Detailed

Formula C34H44FN5O5S
IUPAC Name n1-[1-benzyl-2-[[2-(isobutylamino)-1-methyl-2-oxo-ethyl]amino]ethyl]-n3-[1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
Molecular Mass 653.807 g·mol−1
Heat of Formation -964.8 ± 16.7 kJ·mol−1
Dipole Moment 8.36 ± 1.08 D
Volume 799.94 Å 3
Surface Area 612.86 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • n'-[(1s)-1-(benzyl)-2-[[(1s)-2-(isobutylamino)-2-keto-1-methyl-ethyl]amino]ethyl]-n-[(1r)-1-(4-fluorophenyl)ethyl]-5-(mesyl-methyl-amino)isophthalamide
  • n-[(1r)-1-(4-fluorophenyl)ethyl]-5-(methyl-methylsulfonyl-amino)-n'-[(2s)-1-[[(2s)-1-(2-methylpropylamino)-1-oxo-propan-2-yl]amino]-3-phenyl-propan-2-yl]benzene-1,3-dicarboxamide
  • n-[(1r)-1-(4-fluorophenyl)ethyl]-5-(methyl-methylsulfonylamino)-n'-[(2s)-1-[[(2s)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
  • n-[(1r)-1-(4-fluorophenyl)ethyl]-n'-[(1s)-1-[[[(1s)-2-(isobutylamino)-1-methyl-2-oxo-ethyl]amino]methyl]-2-phenyl-ethyl]-5-(methyl-methylsulfonyl-amino)benzene-1,3-dicarboxamide
  • n-[(1r)-1-(4-fluorophenyl)ethyl]-n'-[(1s)-1-[[[(1s)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino]methyl]-2-phenylethyl]-5-(methyl-methylsulfonylamino)benzene-1,3-dicarboxamide
InChIKey FZTXBRKPIRTQCY-QEGDFHJFSA-N
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