N-{[(2S,3S)-3-(Benzylcarbamoyl)-2-Oxiranyl]Carbonyl}-L-Isoleucyl-L-Proline

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Formula C22H29N3O6
IUPAC Name (2s)-1-[(2s,3s)-2-[[(2s,3s)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid
Molecular Mass 431.482 g·mol−1
Heat of Formation -906.0 ± 16.7 kJ·mol−1
Dipole Moment 8.18 ± 1.08 D
Volume 524.96 Å 3
Surface Area 447.48 Å 2
HOMO Energy -9.79 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-1-[(2s,3s)-2-[[(2s,3s)-3-(benzylcarbamoyl)oxirane-2-carbonyl]amino]-3-methyl-pentanoyl]proline
  • (2s)-1-[(2s,3s)-3-methyl-1-oxo-2-[[oxo-[(2s,3s)-3-[oxo-(phenylmethylamino)methyl]-2-oxiranyl]methyl]amino]pentyl]-2-pyrrolidinecarboxylic acid
  • (2s)-1-[(2s,3s)-3-methyl-2-[[(2s,3s)-3-(phenylmethylcarbamoyl)oxiran-2-yl]carbonylamino]pentanoyl]pyrrolidine-2-carboxylic acid
  • (2s)-1-[(2s,3s)-3-methyl-2-[[(2s,3s)-3-(phenylmethylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
InChIKey MERYMLLGRCNRKE-HILJTLORSA-N
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