General Information of the Compound
| Compound ID |
CP0845644
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| Compound Name |
(2S,5R)-5-Cyclopropyl-piperazine-2-carboxylic acid [(R)-2-(4-tert-butylcarbamoyl-4-cyclohexyl-piperidin-1-yl)-1-(4-fluoro-benzyl)-2-oxo-ethyl]-amide; compound with ditrifluoroacetic acid
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| Structure |
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| Formula |
C38H55F6N5O7
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| Molecular Weight |
807.874
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| Canonical SMILES |
CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C3CC3)CN2)CC1.CC(F)(F)C(=O)O.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C33H50FN5O3.C3H4F2O2.C2HF3O2/c1-32(2,3)38-31(42)33(24-7-5-4-6-8-24)15-17-39(18-16-33)30(41)26(19-22-9-13-25(34)14-10-22)37-29(40)28-21-35-27(20-36-28)23-11-12-23;1-3(4,5)2(6)7;3-2(4,5)1(6)7/h9-10,13-14,23-24,26-28,35-36H,4-8,11-12,15-21H2,1-3H3,(H,37,40)(H,38,42);1H3,(H,6,7);(H,6,7)/t26-,27+,28+;;/m1../s1
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| InChIKey |
GHBKSFIGXRGXEK-UZKJHTDFSA-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