N-{4-[(Carboxymethyl)Carbamoyl]Benzoyl}-L-Valyl-N-[(3S)-1,1,1-Trifluoro-4-Methyl-2-Oxo-3-Pentanyl]-L-Prolinamide

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Properties Simple | Detailed

Formula C26H33F3N4O7
IUPAC Name 2-[[4-[[(1s)-2-methyl-1-[(2s)-2-[[(1s)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]benzoyl]amino]acetic acid
Molecular Mass 570.558 g·mol−1
Heat of Formation -1923.4 ± 16.7 kJ·mol−1
Dipole Moment 3.63 ± 1.08 D
Volume 660.74 Å 3
Surface Area 532.44 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[4-[[(s)-1-[[(s)-2-[[(rs)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]aminocarbonyl]pyrrolidin-1-yl-]carbonyl]-2-methylpropyl]aminocarbonyl]benzoylamino]acetic acid
  • 2-[[4-[[(1s)-2-methyl-1-[(2s)-2-[[(1s)-3,3,3-trifluoro-1-isopropyl-2-keto-propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]benzoyl]amino]acetic acid
  • 2-[[4-[[(1s)-2-methyl-1-[(2s)-2-[[(1s)-3,3,3-trifluoro-1-isopropyl-2-oxo-propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]benzoyl]amino]acetic acid
  • 2-[[4-[[(2s)-3-methyl-1-oxo-1-[(2s)-2-[[(3s)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl]carbonylamino]ethanoic acid
  • 2-[[4-[[(2s)-3-methyl-1-oxo-1-[(2s)-2-[[(3s)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoyl]amino]acetic acid
  • 2-[[[4-[[[(1s)-2-methyl-1-[oxo-[(2s)-2-[oxo-[[(1s)-3,3,3-trifluoro-1-isopropyl-2-oxopropyl]amino]methyl]-1-pyrrolidinyl]methyl]propyl]amino]-oxomethyl]phenyl]-oxomethyl]amino]acetic acid
  • fr1
InChIKey MRTSIBBMOWLRPY-IHPCNDPISA-N
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