(4S,5R)-2-Isobutyl-1-[4-(2-Methyl-2-Propanyl)Benzoyl]-4-(2-Pyrazinyl)-5-(1,3-Thiazol-2-Yl)-L-Proline

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Properties Simple | Detailed

Formula C27H32N4O3S
IUPAC Name (2s,4s,5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-4-pyrazin-2-yl-5-thiazol-2-yl-pyrrolidine-2-carboxylic acid
Molecular Mass 492.633 g·mol−1
Heat of Formation -277.9 ± 16.7 kJ·mol−1
Dipole Moment 6.19 ± 1.08 D
Volume 599.88 Å 3
Surface Area 442.06 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy -1.13 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,4s,5r)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
  • (2s,4s,5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-4-pyrazin-2-yl-5-thiazol-2-yl-proline
  • (2s,4s,5r)-1-(4-tert-butylbenzoyl)-2-isobutyl-4-pyrazin-2-yl-5-thiazol-2-yl-pyrrolidine-2-carboxylic acid
  • (2s,4s,5r)-1-(4-tert-butylphenyl)carbonyl-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
  • (2s,4s,5r)-1-[(4-tert-butylphenyl)-oxomethyl]-2-isobutyl-4-(2-pyrazinyl)-5-(2-thiazolyl)-2-pyrrolidinecarboxylic acid
InChIKey ZQOLMKRLEPUUFO-NTOOTBGVSA-N
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