General Information of the Compound
| Compound ID |
CP0871300
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| Compound Name |
(2S,5S)-5-Methyl-piperazine-2-carboxylic acid [(R)-2-(4-tert-butylcarbamoyl-4-cyclohexyl-piperidin-1-yl)-1-(4-fluoro-benzyl)-2-oxo-ethyl]-amide dihydrochloride
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| Structure |
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| Formula |
C31H50Cl2FN5O3
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| Molecular Weight |
630.677
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| Canonical SMILES |
C[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1.Cl.Cl
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| InChI |
InChI=1S/C31H48FN5O3.2ClH/c1-21-19-34-26(20-33-21)27(38)35-25(18-22-10-12-24(32)13-11-22)28(39)37-16-14-31(15-17-37,23-8-6-5-7-9-23)29(40)36-30(2,3)4;;/h10-13,21,23,25-26,33-34H,5-9,14-20H2,1-4H3,(H,35,38)(H,36,40);2*1H/t21-,25+,26-;;/m0../s1
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| InChIKey |
QSQPOAQIHWOWKW-DQWWOMFWSA-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