General Information of the Compound
| Compound ID |
CP0719102
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| Compound Name |
trifluoro-acetate(1S,2S)-2-(4-acetylamino-phenyl)-2-dimethylcarbamoyl-1-((S)-3-fluoro-pyrrolidine-1-carbonyl)-ethyl-ammonium
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| Structure |
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| Formula |
C20H26F4N4O5
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| Molecular Weight |
478.443
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| Canonical SMILES |
CC(=O)Nc1ccc([C@H](C(=O)N(C)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/C18H25FN4O3.C2HF3O2/c1-11(24)21-14-6-4-12(5-7-14)15(17(25)22(2)3)16(20)18(26)23-9-8-13(19)10-23;3-2(4,5)1(6)7/h4-7,13,15-16H,8-10,20H2,1-3H3,(H,21,24);(H,6,7)/t13-,15-,16-;/m0./s1
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| InChIKey |
GESQYJAAULOVER-GEUPQXMHSA-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