(3S)-N-(1H-Benzimidazol-2-Ylmethyl)-2-(2,6-Dimethyl-L-Tyrosyl)-1,2,3,4-Tetrahydro-3-Isoquinolinecarboxamide

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Properties Simple | Detailed

Formula C29H31N5O3
IUPAC Name (3s)-2-[(2s)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-n-(imidazol-2-ylmethyl)-3,4-dihydro-1h-isoquinoline-3-carboxamide
Molecular Mass 497.588 g·mol−1
Heat of Formation -240.1 ± 16.7 kJ·mol−1
Dipole Moment 7.22 ± 1.08 D
Volume 596.15 Å 3
Surface Area 489.16 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy 2.86 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-2-[(2s)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-n-(1h-benzimidazol-2-ylmethyl)-3,4-dihydro-1h-isoquinoline-3-carboxamide
  • (3s)-2-[(2s)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-n-(1h-benzimidazol-2-ylmethyl)-3,4-dihydro-1h-isoquinoline-3-carboxamide
  • (3s)-2-[(2s)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-n-(1h-benzimidazol-2-ylmethyl)-3,4-dihydro-1h-isoquinoline-3-carboxamide
InChIKey XRZTZWCPHAJWJQ-OZXSUGGESA-N
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