(3S)-3-(1H-Benzimidazol-2-Yl)-3-({[(3S)-2-(2,6-Dimethyl-L-Tyrosyl)-1,2,3,4-Tetrahydro-3-Isoquinolinyl]Carbonyl}Amino)Propanoic Acid

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Properties Simple | Detailed

Formula C31H33N5O5
IUPAC Name (3s)-3-[[(3s)-2-[(2s)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]3,4-dihydro-1h-isoquinoline-3-carbonyl]amino]-3-(1h-benzimidazol-2-yl)propanoic acid
Molecular Mass 555.624 g·mol−1
Heat of Formation -653.0 ± 16.7 kJ·mol−1
Dipole Moment 2.78 ± 1.08 D
Volume 648.04 Å 3
Surface Area 510.32 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 2.73 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-[[(3s)-2-[(2s)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1h-isoquinolin-3-yl]carbonylamino]-3-(1h-benzimidazol-2-yl)propanoic acid
  • (3s)-3-[[(3s)-2-[(2s)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]3,4-dihydro-1h-isoquinoline-3-carbonyl]amino]-3-(1h-benzimidazol-2-yl)propanoic acid
  • (3s)-3-[[(3s)-2-[(2s)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]3,4-dihydro-1h-isoquinoline-3-carbonyl]amino]-3-(1h-benzimidazol-2-yl)propionic acid
  • (3s)-3-[[[(3s)-2-[(2s)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1h-isoquinolin-3-yl]-oxomethyl]amino]-3-(1h-benzimidazol-2-yl)propanoic acid
InChIKey USVQTDLSVBRMCR-YGPDHOBYSA-N
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