(2S)-4-(1,3-Benzodioxol-5-Ylmethyl)-1-[(2S,4S,5S)-2-Hydroxy-4-{[(1S,2R)-2-Hydroxy-2,3-Dihydro-1H-Inden-1-Yl]Carbamoyl}-5-Phenylhexyl]-N-(2-Methyl-2-Propanyl)-2-Piperazinecarboxamide (Non-Preferred Name)

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Properties Simple | Detailed

Formula C39H50N4O6
IUPAC Name (1s,2s,4r)-4-(1,3-benzodioxol-5-ylmethyl)-n-tert-butyl-1-[(2s,4s,5s)-2-hydroxy-4-[[(1s,2r)-2-hydroxyindan-1-yl]carbamoyl]-5-phenyl-hexyl]piperazine-2-carboxamide
Molecular Mass 670.837 g·mol−1
Heat of Formation -887.6 ± 16.7 kJ·mol−1
Dipole Moment 7.39 ± 1.08 D
Volume 845.69 Å 3
Surface Area 581.29 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-4-(1,3-benzodioxol-5-ylmethyl)-n-tert-butyl-1-[(2s,4s,5s)-2-hydroxy-4-[[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]carbamoyl]-5-phenyl-hexyl]piperazine-2-carboxamide
  • (2s)-4-(1,3-benzodioxol-5-ylmethyl)-n-tert-butyl-1-[(2s,4s,5s)-2-hydroxy-4-[[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]carbamoyl]-5-phenylhexyl]piperazine-2-carboxamide
  • (2s)-4-(1,3-benzodioxol-5-ylmethyl)-n-tert-butyl-1-[(2s,4s,5s)-2-hydroxy-4-[[(1s,2r)-2-hydroxyindan-1-yl]carbamoyl]-5-phenyl-hexyl]piperazine-2-carboxamide
  • (2s)-4-(1,3-benzodioxol-5-ylmethyl)-n-tert-butyl-1-[(2s,4s,5s)-2-hydroxy-4-[[[(1s,2r)-2-hydroxy-1-indanyl]amino]-oxomethyl]-5-phenylhexyl]-2-piperazinecarboxamide
  • analogue of indinavir drug
  • n-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phenylethyl)-pentanamide
  • xn2
InChIKey MJIRDPUZGGHJMX-OIVSQUILSA-N
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