General Information of the Compound
| Compound ID |
CP0865365
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| Compound Name |
dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(5,5'-(triphenylene-2,7-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate
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| Structure |
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| Formula |
C46H52N8O6
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| Molecular Weight |
812.972
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| Canonical SMILES |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4c4ccccc4c3c2)[nH]1)C(C)C
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| InChI |
InChI=1S/C46H52N8O6/c1-25(2)39(51-45(57)59-5)43(55)53-19-9-13-37(53)41-47-23-35(49-41)27-15-17-31-32-18-16-28(22-34(32)30-12-8-7-11-29(30)33(31)21-27)36-24-48-42(50-36)38-14-10-20-54(38)44(56)40(26(3)4)52-46(58)60-6/h7-8,11-12,15-18,21-26,37-40H,9-10,13-14,19-20H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t37-,38-,39-,40-/m0/s1
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| InChIKey |
FNIDLYWHLYWABH-YKKXUYLKSA-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