Abstract: There have been great continuing interests in cyclic peptides in the past two decades. Apart from being useful tools for identifying the functional conformations of bioactive peptides, and guiding the rational design of peptidomimetic drugs, cyclic peptides serve as templates in the de novo design^[1] of artificial proteins and as models^[2] for the study of prepefence in protein secondary structure. They also play an important role in ion transport across biological membranes,^[3] and can self-assemble size-adjustable nanotubes.^[4] However, study on their molecular recognitions for ions^[5] and neutral molecules, especially for organic compounds,^[6,7] which are believed to be one of the most attractive properties, were hampered by their considerable large degree of the freedom of the cavities.