General Information of the Compound
| Compound ID |
CP0660056
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| Compound Name |
trifluoro-acetate(1S,2S)-2-(4-acetylamino-phenyl)-1-((S)-3-fluoro-pyrrolidine-1-carbonyl)-propyl-ammonium
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| Structure |
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| Formula |
C18H23F4N3O4
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| Molecular Weight |
421.391
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| Canonical SMILES |
CC(=O)Nc1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C16H22FN3O2.C2HF3O2/c1-10(12-3-5-14(6-4-12)19-11(2)21)15(18)16(22)20-8-7-13(17)9-20;3-2(4,5)1(6)7/h3-6,10,13,15H,7-9,18H2,1-2H3,(H,19,21);(H,6,7)/t10-,13-,15-;/m0./s1
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| InChIKey |
IXRVDPVECAMYGS-YGXWFPJOSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00989, Dipeptidyl peptidase 2
Protein ID: PT00907, Dipeptidyl peptidase 4