N-{(5S)-5-[{[4-(Aminomethyl)Phenyl]Sulfonyl}(Isobutyl)Amino]-6-Hydroxyhexyl}-Nalpha-(Methoxycarbonyl)-β-Phenyl-L-Phenylalaninamide

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Properties Simple | Detailed

Formula C34H46N4O6S
IUPAC Name methyl n-[(1s)-1-[[(5s)-5-[[4-(aminomethyl)phenyl]sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
Molecular Mass 638.817 g·mol−1
Heat of Formation -943.7 ± 16.7 kJ·mol−1
Dipole Moment 4.89 ± 1.08 D
Volume 792.63 Å 3
Surface Area 561.59 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • methyl n-[(1s)-1-[[(5s)-5-[[4-(aminomethyl)phenyl]sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-di(phenyl)ethyl]carbamate
  • methyl n-[(2s)-1-[[(5s)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxy-hexyl]amino]-1-oxo-3,3-di(phenyl)propan-2-yl]carbamate
  • methyl n-[(2s)-1-[[(5s)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-di(phenyl)propan-2-yl]carbamate
  • n-[(1s)-1-[[(5s)-5-[[4-(aminomethyl)phenyl]sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-di(phenyl)ethyl]carbamic acid methyl ester
  • n-[(1s)-1-[[[(5s)-5-[[4-(aminomethyl)phenyl]sulfonyl-isobutylamino]-6-hydroxyhexyl]amino]-oxomethyl]-2,2-di(phenyl)ethyl]carbamic acid methyl ester
InChIKey MIZXPWSGOFJDNM-NYDCQLBNSA-N
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