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Formula C29H24Cl2N2O7S
IUPAC Name (2s)-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1h-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
Molecular Mass 615.481 g·mol−1
Heat of Formation -972.5 ± 16.7 kJ·mol−1
Dipole Moment 7.01 ± 1.08 D
Volume 657.7 Å 3
Surface Area 492.11 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro3,4-dihydro-1h-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
  • (2s)-2-[[2-(1-benzofuran-6-ylcarbonyl)-5,7-dichloro-3,4-dihydro-1h-isoquinolin-6-yl]carbonylamino]-3-(3-methylsulfonylphenyl)propanoic acid
  • (2s)-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1h-isoquinoline-6-carbonyl]amino]-3-(3-mesylphenyl)propionic acid
  • (2s)-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1h-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
  • (2s)-2-[[[2-(6-benzofuranyl-oxomethyl)-5,7-dichloro-3,4-dihydro-1h-isoquinolin-6-yl]-oxomethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
InChIKey JFOZKMSJYSPYLN-QHCPKHFHSA-N
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