General Information of the Compound
| Compound ID |
CP0890890
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| Compound Name |
(S)-2-amino-N-((R)-1-{[((S)-1-{(S)-1-benzyl-2-oxo-2-[4-(phenyl-propionyl-amino)-piperidin-1-yl]-ethylcarbamoyl}-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-ethyl)-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionamide
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| Structure |
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| Formula |
C48H59N7O7
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| Molecular Weight |
846.042
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| Canonical SMILES |
CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
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| InChI |
InChI=1S/C48H59N7O7/c1-5-44(58)55(36-19-13-8-14-20-36)37-21-23-54(24-22-37)48(62)42(28-35-17-11-7-12-18-35)53-47(61)41(27-34-15-9-6-10-16-34)52-43(57)30-50-45(59)33(4)51-46(60)40(49)29-39-31(2)25-38(56)26-32(39)3/h6-20,25-26,33,37,40-42,56H,5,21-24,27-30,49H2,1-4H3,(H,50,59)(H,51,60)(H,52,57)(H,53,61)/t33-,40+,41+,42+/m1/s1
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| InChIKey |
DXHKHOXQSUXNEN-GFDXZYJESA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor