Nalpha-{[(3-Aminobenzyl)Oxy]Carbonyl}-N-(1-{[(1R,2S)-2-Carbamoylcyclohexyl]Carbamoyl}Cyclohexyl)-O-Phosphono-L-Tyrosinamide

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Formula C31H42N5O9P
IUPAC Name (3-aminophenyl)methyl n-[(1s)-2-[[1-[[(1r,2s)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-2-oxo-1-[(4-phosphonooxyphenyl)methyl]ethyl]carbamate
Molecular Mass 659.667 g·mol−1
Heat of Formation -1958.2 ± 16.7 kJ·mol−1
Dipole Moment 3.25 ± 1.08 D
Volume 757.26 Å 3
Surface Area 584.45 Å 2
HOMO Energy -8.54 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
Synonyms
  • (3-aminophenyl)methyl n-[(1s)-2-[[1-[[(1r,2s)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-2-oxo-1-[(4-phosphonooxyphenyl)methyl]ethyl]carbamate
  • (3-aminophenyl)methyl n-[(2s)-1-[[1-[[(1r,2s)-2-aminocarbonylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
  • (3-aminophenyl)methyl n-[(2s)-1-[[1-[[(1r,2s)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
  • [1-[1-(6-carbamoyl-cyclohex-2-enylcarbamoyl)-cyclohexylcarbamoyl]-2-(4-phosphonooxy-phenyl)- ethyl]-carbamic acid 3-aminobenzylester
  • n-[(1s)-2-[[1-[[(1r,2s)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-2-keto-1-(4-phosphonooxybenzyl)ethyl]carbamic acid (3-aminobenzyl) ester
  • n-[(1s)-2-[[1-[[[(1r,2s)-2-carbamoylcyclohexyl]amino]-oxomethyl]cyclohexyl]amino]-2-oxo-1-[(4-phosphonooxyphenyl)methyl]ethyl]carbamic acid (3-aminophenyl)methyl ester
InChIKey SLNOMHLVQNIGRT-NXCFDTQHSA-N
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