General Information of the Compound
| Compound ID |
CP0709553
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| Compound Name |
(2S,3S)-1-((S)-3-fluoropyrrolidin-1-yl)-3-(4-(4-methoxybenzamido)cyclohexyl)-1-oxobutan-2-aminium chloride
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| Structure |
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| Formula |
C22H33ClFN3O3
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| Molecular Weight |
441.975
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| Canonical SMILES |
COc1ccc(C(=O)NC2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1.Cl
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| InChI |
InChI=1S/C22H32FN3O3.ClH/c1-14(20(24)22(28)26-12-11-17(23)13-26)15-3-7-18(8-4-15)25-21(27)16-5-9-19(29-2)10-6-16;/h5-6,9-10,14-15,17-18,20H,3-4,7-8,11-13,24H2,1-2H3,(H,25,27);1H/t14-,15?,17-,18?,20-;/m0./s1
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| InChIKey |
MXQRHRALNYCLAX-WFEVUFNZSA-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