General Information of the Compound
| Compound ID |
CP0468852
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| Compound Name |
(2S)-2-amino-N-[(1R)-1-(3-benzylphenyl)propyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C29H33F3N2O4
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| Molecular Weight |
530.587
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| Canonical SMILES |
OC(=O)C(F)(F)F.CC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1cccc(Cc2ccccc2)c1
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| InChI |
InChI=1S/C27H32N2O2.C2HF3O2/c1-4-26(22-12-8-11-21(16-22)15-20-9-6-5-7-10-20)29-27(31)25(28)17-24-18(2)13-23(30)14-19(24)3;3-2(4,5)1(6)7/h5-14,16,25-26,30H,4,15,17,28H2,1-3H3,(H,29,31);(H,6,7)/t25-,26+;/m0./s1
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| InChIKey |
WAEPUQZVXVIFRV-ZDGKEXRSSA-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: PT01526, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor