General Information of the Compound
| Compound ID |
CP0480381
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| Compound Name |
(2S)-6-acetamido-2-[[2-(2-amino-3-methyl-1,3-thiazol-3-ium-4-yl)acetyl]amino]-N-[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-1-ium-4-yl)amino]-1-oxopropan-2-yl]hexanamide;2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C40H52F9N9O10S
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| Molecular Weight |
1021.958
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| Canonical SMILES |
[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[NH+]1CCC(CC1)NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[n+]1C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cc1csc(=[NH2+])n1C
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| InChI |
InChI=1S/C34H49N9O4S.3C2HF3O2/c1-24(44)36-15-9-8-12-29(38-31(45)19-28-22-48-34(35)42(28)4)32(46)39-30(33(47)37-26-13-16-40(2)17-14-26)18-27-21-43(23-41(27)3)20-25-10-6-5-7-11-25;3*3-2(4,5)1(6)7/h5-7,10-11,21-23,26,29-30,35H,8-9,12-20H2,1-4H3,(H3-,36,37,38,39,44,45,46,47);3*(H,6,7)/t29-,30-;;;/m0.../s1
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| InChIKey |
UOWYNKTUMKVAFW-BPTUYQQTSA-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