5-[(2-{[5-(3,5-Difluorophenoxy)-3-Hydroxy-4-({3-[Methyl(Methylsulfonyl)Amino]-5-[(1-Phenylethyl)Carbamoyl]Benzoyl}Amino)Pentanoyl]Amino}-3-Methylbutanoyl)Amino]Isophthalic Acid

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Formula C42H45F2N5O12S
IUPAC Name 5-[[(2s)-2-[[(3r,4s)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1r)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid
Molecular Mass 881.895 g·mol−1
Heat of Formation -2264.2 ± 16.7 kJ·mol−1
Dipole Moment 1.80 ± 1.08 D
Volume 1007.07 Å 3
Surface Area 805.25 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -1.32 ± eV
Point Group Symmetry C1
InChIKey XYKCBRCSBVZGIL-WRXYKUNKSA-N
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