N~2~-{(2R,4S,5S)-6-Cyclohexyl-4-Hydroxy-2-Isobutyl-5-[(N-{[(2-Methyl-2-Propanyl)Oxy]Carbonyl}-L-Phenylalanyl-L-Histidyl)Amino]Hexanoyl}-L-Lysyl-L-Phenylalanine

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Properties Simple | Detailed

Formula C51H76N8O9
IUPAC Name carbon dioxide; [1-cyano-4-[6-[5-(2-cyanoethynyl)-4-(octa-1,3,5,7-tetraynylcarbamoyl)-5h-oxazol-3-ium-2-yl]-3-hepta-1,3,5-triynyl-2-prop-1-ynyl-3,7-dihydro-2h-1,4-oxazepin-4-yl]-3-isocyanato-4-(octa-1,4,6-triynylcarbamoyloxy)buta-1,2-dienyl]-methylidyne-ammonium; formaldehyde; prop-1-yne
Molecular Mass 945.197 g·mol−1
Heat of Formation 5098.8 ± 16.7 kJ·mol−1
Dipole Moment 22.87 ± 1.08 D
Volume 743.08 Å 3
Surface Area 582.02 Å 2
HOMO Energy -7.38 ± 0.55 eV
LUMO Energy -3.52 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(2s)-6-amino-2-[[(2r,4s,5s)-5-[[(2s)-2-[[(2s)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-(3h-imidazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid
  • (2s)-2-[[(2s)-6-amino-2-[[(2r,4s,5s)-5-[[(2s)-2-[[(2s)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-(3h-imidazol-4-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoyl]amino]hexanoyl]amino]-3-phenyl-propionic acid
  • (2s)-2-[[(2s)-6-amino-2-[[(2r,4s,5s)-5-[[(2s)-2-[[(2s)-2-[(tert-butoxy-oxomethyl)amino]-1-oxo-3-phenylpropyl]amino]-3-(3h-imidazol-4-yl)-1-oxopropyl]amino]-6-cyclohexyl-4-hydroxy-2-isobutyl-1-oxohexyl]amino]-1-oxohexyl]amino]-3-phenylpropanoic acid
  • (2s)-2-[[(2s)-6-amino-2-[[(2r,4s,5s)-6-cyclohexyl-4-hydroxy-5-[[(2s)-3-(3h-imidazol-4-yl)-2-[[(2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]hexanoyl]amino]-3-phenyl-propanoic acid
InChIKey YHLJEWZZOJLRNJ-CJAFUUPZSA-N
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