Simeprevir

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Formula C38H47N5O7S2
IUPAC Name (7z)-n-cyclopropylsulfonyl-17-[[2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
Molecular Mass 749.939 g·mol−1
Heat of Formation -821.1 ± 16.7 kJ·mol−1
Dipole Moment 7.53 ± 1.08 D
Volume 870.26 Å 3
Surface Area 668.63 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
InChIKey JTZZSQYMACOLNN-VDWJNHBNSA-N
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