N-(2-Pyrazinylcarbonyl)-L-Leucyl-L-Isoleucyl-N-[(3S)-1-({(1S)-1-Carboxy-2-[4-(Phosphonooxy)Phenyl]Ethyl}Amino)-2,2-Dihydroxy-1-Oxo-5-Hexen-3-Yl]-3-Cyclohexyl-L-Alaninamide

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Properties Simple | Detailed

Formula C41H60N7O13P
IUPAC Name (2s)-2-[[(3s)-3-[[(2s)-3-cyclohexyl-2-[[(2s,3s)-3-methyl-2-[[(2s)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2,2-dihydroxy-hex-5-enoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
Molecular Mass 889.928 g·mol−1
Heat of Formation -2721.8 ± 16.7 kJ·mol−1
Dipole Moment 2.89 ± 1.08 D
Volume 1091.2 Å 3
Surface Area 804.39 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -1.27 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[(3s)-3-[[(2s)-3-cyclohexyl-2-[[(2s,3s)-3-methyl-2-[[(2s)-4-methyl-1-oxo-2-[[oxo-(2-pyrazinyl)methyl]amino]pentyl]amino]-1-oxopentyl]amino]-1-oxopropyl]amino]-2,2-dihydroxy-1-oxohex-5-enyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
  • (2s)-2-[[(3s)-3-[[(2s)-3-cyclohexyl-2-[[(2s,3s)-3-methyl-2-[[(2s)-4-methyl-2-(pyrazin-2-ylcarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2,2-dihydroxy-hex-5-enoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
  • (2s)-2-[[(3s)-3-[[(2s)-3-cyclohexyl-2-[[(2s,3s)-3-methyl-2-[[(2s)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2,2-dihydroxy-hex-5-enoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
  • (2s)-2-[[(3s)-3-[[(2s)-3-cyclohexyl-2-[[(2s,3s)-3-methyl-2-[[(2s)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2,2-dihydroxy-hex-5-enoyl]amino]-3-(4-phosphonooxyphenyl)propionic acid
  • akp
  • n-(pyrazin-2-ylcarbonyl)leucylisoleucyl-n~1~-{1-[2-({1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl}amino)-1,1-dihydroxy-2-oxoethyl]but-3-enyl}-3-cyclohexylalaninamide
InChIKey NANINTGNSYDVAR-PBWGIQFFSA-N
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