(3-{3-[(3S)-3-(Methylcarbamoyl)-7-(Sulfoamino)-3,4-Dihydro-2(1H)-Isoquinolinyl]-3-Oxopropyl}Phenyl)Sulfamic Acid

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Formula C20H24N4O8S2
IUPAC Name [3-[3-[(3s)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1h-isoquinolin-2-yl]-3-oxo-propyl]phenyl]sulfamic acid
Molecular Mass 512.557 g·mol−1
Heat of Formation -1269.6 ± 16.7 kJ·mol−1
Dipole Moment 5.27 ± 1.08 D
Volume 545.75 Å 3
Surface Area 474.26 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s)-3-(methylcarbamoyl)-2-[1-oxo-3-[3-(sulfoamino)phenyl]propyl]-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
  • [(3s)-3-(methylcarbamoyl)-2-[3-[3-(sulfoamino)phenyl]propanoyl]-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
  • {3(s)-methylcarbamoyl-2-[3-(3-sulfoamino-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-7-yl}-sulfamic acid
InChIKey VXWOHWHCMDFHJS-SFHVURJKSA-N
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