General Information of the Compound
| Compound ID |
CP0409642
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| Compound Name |
(S)-1-(2-Trifluoromethyl-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid [(S)-1-(benzyl-methyl-carbamoyl)-2-phenyl-ethyl]-amide
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| Structure |
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| Formula |
C31H33F3N4O2S
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| Molecular Weight |
582.692
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| Canonical SMILES |
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1C(F)(F)F
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| InChI |
InChI=1S/C31H33F3N4O2S/c1-37(21-23-13-6-3-7-14-23)29(40)26(19-22-11-4-2-5-12-22)36-28(39)27-17-10-18-38(27)30(41)35-20-24-15-8-9-16-25(24)31(32,33)34/h2-9,11-16,26-27H,10,17-21H2,1H3,(H,35,41)(H,36,39)/t26-,27-/m0/s1
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| InChIKey |
LNHCUADMJKYAEC-SVBPBHIXSA-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