General Information of the Compound
| Compound ID |
CP0704337
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| Compound Name |
trifluoro-acetate(1S,2S)-2-dimethylcarbamoyl-1-((S)-3-fluoro-pyrrolidine-1-carbonyl)-2-{4-[methyl-(4-methyl-benzoyl)-amino]-phenyl}-ethyl-ammonium
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| Structure |
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| Formula |
C27H32F4N4O5
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| Molecular Weight |
568.568
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| Canonical SMILES |
Cc1ccc(C(=O)N(C)c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C25H31FN4O3.C2HF3O2/c1-16-5-7-18(8-6-16)23(31)29(4)20-11-9-17(10-12-20)21(24(32)28(2)3)22(27)25(33)30-14-13-19(26)15-30;3-2(4,5)1(6)7/h5-12,19,21-22H,13-15,27H2,1-4H3;(H,6,7)/t19-,21-,22-;/m0./s1
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| InChIKey |
FULZQLOXVUCLHA-QOXGANSBSA-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