3-(2'-{(2-{(4-Cyanophenyl)[(1-Methyl-1H-Imidazol-5-Yl)Methyl]Amino}Ethyl)[(1-{[(2-Methyl-2-Propanyl)Oxy]Carbonyl}-4-Piperidinyl)Methyl]Sulfamoyl}-3-Biphenylyl)Propanoic Acid

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Properties Simple | Detailed

Formula C40H48N6O6S
IUPAC Name 3-[3-[2-[(1-tert-butoxycarbonyl-4-piperidyl)methyl-[2-[4-cyano-n-[(3-methylimidazol-3-ium-4-ylium-4-yl)methyl]anilino]ethyl]sulfamoyl]phenyl]phenyl]propanoic acid
Molecular Mass 740.911 g·mol−1
Heat of Formation -755.9 ± 16.7 kJ·mol−1
Dipole Moment 5.33 ± 1.08 D
Volume 888.59 Å 3
Surface Area 618.73 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -1.16 ± eV
Point Group Symmetry C1
InChIKey IQLSFMXNAXIRFW-UHFFFAOYSA-N
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