General Information of the Compound
| Compound ID |
CP0569896
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| Compound Name |
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-[[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]methyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C35H48F3N3O6
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| Molecular Weight |
663.778
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| Canonical SMILES |
COc1ccc(cc1CN[C@@H]1[C@H](Cc2cc(cnc2OC)C(F)(F)F)N([C@@H]([C@H]1C(C)(C)C)C(O)=O)C(=O)[C@@H]1CCCCO1)C(C)(C)C
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| InChI |
InChI=1S/C35H48F3N3O6/c1-33(2,3)22-12-13-25(45-7)21(16-22)18-39-28-24(17-20-15-23(35(36,37)38)19-40-30(20)46-8)41(31(42)26-11-9-10-14-47-26)29(32(43)44)27(28)34(4,5)6/h12-13,15-16,19,24,26-29,39H,9-11,14,17-18H2,1-8H3,(H,43,44)/t24-,26-,27-,28+,29-/m0/s1
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| InChIKey |
BUFBVURXFGOKBC-WJCXGNHWSA-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