4-({(3R)-7-Cyano-4-[(4-Methoxyphenyl)Sulfonyl]-1-[(1-Methyl-1H-Imidazol-5-Yl)Methyl]-2,3,4,5-Tetrahydro-1H-1,4-Benzodiazepin-3-Yl}Methyl)Phenyl Benzylcarbamate

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Formula C37H36N6O5S
IUPAC Name [4-[[(1r,3r,4r)-7-cyano-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-3-ium-4-ylium-4-yl)methyl]-3,5-dihydro-2h-1,4-benzodiazepin-3-yl]methyl]phenyl] n-benzylcarbamate
Molecular Mass 676.784 g·mol−1
Heat of Formation -186.1 ± 16.7 kJ·mol−1
Dipole Moment 5.87 ± 1.08 D
Volume 791.34 Å 3
Surface Area 587.09 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy 2.13 ± eV
Point Group Symmetry C1
InChIKey ISPKWTLKQCPKQN-WJOKGBTCSA-N
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