General Information of the Compound
| Compound ID |
CP0561776
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| Compound Name |
(3S)-3-[[(1R,5R)-8-[2-(2-tert-butylanilino)-2-oxoacetyl]-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
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| Structure |
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| Formula |
C31H33F4N3O7
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| Molecular Weight |
635.611
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| Canonical SMILES |
CC(C)(C)c1ccccc1NC(=O)C(=O)N1[C@H]2CC[C@@H]1C(CC2)C(=O)N[C@@H](CC(O)=O)C(=O)COc1c(F)c(F)cc(F)c1F
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| InChI |
InChI=1S/C31H33F4N3O7/c1-31(2,3)17-6-4-5-7-20(17)36-29(43)30(44)38-15-8-10-16(22(38)11-9-15)28(42)37-21(13-24(40)41)23(39)14-45-27-25(34)18(32)12-19(33)26(27)35/h4-7,12,15-16,21-22H,8-11,13-14H2,1-3H3,(H,36,43)(H,37,42)(H,40,41)/t15-,16?,21+,22-/m1/s1
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| InChIKey |
MOTKLCQQLPQZGI-PTSAVFMGSA-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