N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-Dimethyl-1H-Pyrazol-1-Yl)Methoxy]Carbonyl}-3-(Methylsulfonyl)-L-Alanyl]Amino}-4-Hydroxy-2,7-Dimethyloctanoyl]-N-Isobutyl-L-Valinamide

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Properties Simple | Detailed

Formula C30H54N6O8S
IUPAC Name (3,5-dimethylpyrazol-1-ium-3-ylium-1-yl)methyl n-[(1r)-2-[[(1s,2s,4r)-2-hydroxy-1-isobutyl-5-[[(1s)-1-(isobutylcarbamoyl)-2-methyl-propyl]amino]-4-methyl-5-oxo-pentyl]amino]-1-(methylsulfonylmethyl)-2-oxo-ethyl]carbamate
Molecular Mass 658.850 g·mol−1
Heat of Formation -1758.8 ± 16.7 kJ·mol−1
Dipole Moment 7.54 ± 1.08 D
Volume 823.42 Å 3
Surface Area 591.25 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy 0.02 ± eV
Point Group Symmetry C1
Synonyms
  • (3,5-dimethylpyrazol-1-yl)methyl n-[(1r)-2-[[(1s,2s,4r)-2-hydroxy-1-isobutyl-5-[[(1s)-1-(isobutylcarbamoyl)-2-methyl-propyl]amino]-4-methyl-5-oxo-pentyl]amino]-1-(methylsulfonylmethyl)-2-oxo-ethyl]carbamate
  • (3,5-dimethylpyrazol-1-yl)methyl n-[(2r)-1-[[(4s,5s,7r)-5-hydroxy-2,7-dimethyl-8-[[(2s)-3-methyl-1-(2-methylpropylamino)-1-oxo-butan-2-yl]amino]-8-oxo-octan-4-yl]amino]-3-methylsulfonyl-1-oxo-propan-2-yl]carbamate
  • (3,5-dimethylpyrazol-1-yl)methyl n-[(2r)-1-[[(4s,5s,7r)-5-hydroxy-2,7-dimethyl-8-[[(2s)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
  • n-[(1r)-2-[[(1s,2s,4r)-2-hydroxy-1-isobutyl-5-[[(1s)-1-(isobutylcarbamoyl)-2-methyl-propyl]amino]-5-keto-4-methyl-pentyl]amino]-2-keto-1-(mesylmethyl)ethyl]carbamic acid (3,5-dimethylpyrazol-1-yl)methyl ester
  • n-[(1r)-2-[[(1s,2s,4r)-2-hydroxy-1-isobutyl-5-[[(1s)-1-[(isobutylamino)-oxomethyl]-2-methylpropyl]amino]-4-methyl-5-oxopentyl]amino]-1-(methylsulfonylmethyl)-2-oxoethyl]carbamic acid (3,5-dimethyl-1-pyrazolyl)methyl ester
  • zpq
InChIKey OFAZWNGNAATRSH-GWCXRDAXSA-N
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