FEP Calculations. FEP calculations were conducted using the FEP+ module ( yl)benzoic acid (35.8 mg, 0.18 mmol) and HATU (66.9 mg, 0.18 mmol) were dissolved in dimethylformamide (dry, 10 mL). DIPEA (0.13 mL, 0.73 mmol) was added and the reaction mixture was stirred at ambient temperature for 3 h. The reaction mixture was diluted with ethyl acetate and washed with saturated aqueous sodium bicarbonate solution (3×) and brine (1×). The organic layer was dried over sodium sulfate, filtered and concentrated under reduced pressure. The crude product was purified using a preparative HPLC (gradient of 5% to 95% methanol in water with 0.1% formic acid).