N-{[(2-Methyl-2-Propanyl)Oxy]Carbonyl}-L-Phenylalanyl-N-[(2S,3S,5R)-1-Cyclohexyl-3-Hydroxy-7-Methyl-5-(Methylcarbamoyl)-2-Octanyl]-L-Histidinamide

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Properties Simple | Detailed

Formula C37H58N6O6
IUPAC Name tert-butyl n-[(1s)-1-benzyl-2-[[(1s)-2-[[(1s,2s,4r)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-(methylcarbamoyl)heptyl]amino]-1-(imidazol-3-ium-4-ylium-4-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate
Molecular Mass 682.893 g·mol−1
Heat of Formation -1295.0 ± 16.7 kJ·mol−1
Dipole Moment 3.96 ± 1.08 D
Volume 903.65 Å 3
Surface Area 663.72 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy 0.17 ± eV
Point Group Symmetry C1
Synonyms
  • n-[(1s)-1-(benzyl)-2-[[(1s)-2-[[(1s,2s,4r)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-(methylcarbamoyl)heptyl]amino]-1-(3h-imidazol-4-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamic acid tert-butyl ester
  • n-[(1s)-2-[[(1s)-2-[[(1s,2s,4r)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-(methylcarbamoyl)heptyl]amino]-1-(3h-imidazol-4-ylmethyl)-2-oxoethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]carbamic acid tert-butyl ester
  • nme-cal-his-phe-boc
  • tert-butyl n-[(1s)-2-[[(1s)-2-[[(1s,2s,4r)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-(methylcarbamoyl)heptyl]amino]-1-(3h-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]carbamate
  • tert-butyl n-[(2s)-1-[[(2s)-1-[[(2s,3s,5r)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]amino]-3-(3h-imidazol-4-yl)-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate
  • tert-butyl n-[(2s)-1-[[(2s)-1-[[(2s,3s,5r)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]amino]-3-(3h-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
InChIKey REDPJRNIRCVACW-UGMRNKNYSA-N
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