General Information of the Compound
| Compound ID |
CP0112434
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| Compound Name |
N-[4-[[(3S,4S,5R)-5-[(3-tert-butylphenyl)methylamino]-4-hydroxy-1,1-dioxothian-3-yl]methyl]-2-ethyl-6-fluorophenyl]-2-(dimethylamino)acetamide
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| Structure |
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| Formula |
C29H42FN3O4S
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| Molecular Weight |
547.737
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| Canonical SMILES |
CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1NC(=O)CN(C)C
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| InChI |
InChI=1S/C29H42FN3O4S/c1-7-21-11-20(14-24(30)27(21)32-26(34)16-33(5)6)12-22-17-38(36,37)18-25(28(22)35)31-15-19-9-8-10-23(13-19)29(2,3)4/h8-11,13-14,22,25,28,31,35H,7,12,15-18H2,1-6H3,(H,32,34)/t22-,25+,28+/m1/s1
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| InChIKey |
VCWNSMCBQGSOIZ-ATILKMQGSA-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