N-(Tert-Butylcarbamoyl)-3-Methyl-L-Valyl-(4R)-N-[(1R,2S)-1-Carboxy-2-Ethenylcyclopropyl]-4-[(7-Methoxy-2-Phenylquinolin-4-Yl)Oxy]-L-Prolinamide

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Properties Simple | Detailed

Formula C38H47N5O7
IUPAC Name (1r,2s)-1-[[(2s,4r)-1-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
Molecular Mass 685.809 g·mol−1
Heat of Formation -944.5 ± 16.7 kJ·mol−1
Dipole Moment 5.78 ± 1.08 D
Volume 835.11 Å 3
Surface Area 660.61 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • (1r)-{[1-((2s)-2-{[(tert-butyl)amino]carbonylamino}-3,3-dimethylbutanoyl)(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl]carbonylamino}-(2s)-vinylcyclopropanecarboxylic acid
  • (1r,2s)-1-[[(2s,4r)-1-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-4-(7-methoxy-2-phenyl-quinolin-4-yl)oxy-pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid
  • (1r,2s)-1-[[(2s,4r)-1-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropane-1-carboxylic acid
  • (1r,2s)-1-[[(2s,4r)-1-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
  • (1r,2s)-1-[[[(2s,4r)-1-[(2s)-2-[[(tert-butylamino)-oxomethyl]amino]-3,3-dimethyl-1-oxobutyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]-2-pyrrolidinyl]-oxomethyl]amino]-2-vinyl-1-cyclopropanecarboxylic acid
InChIKey YRUPMLSBJQBAAC-LSSONSMQSA-N
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