General Information of the Compound
| Compound ID |
CP0434046
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| Compound Name |
[(2S)-2-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
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| Structure |
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| Formula |
C28H40FN3O4S2
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| Molecular Weight |
565.777
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| Canonical SMILES |
CC(C)(C)C(=O)OC[C@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(cc1)C(C)(C)C
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| InChI |
InChI=1S/C28H40FN3O4S2/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-36-25(33)28(4,5)6)17-31-26(37)30-16-20-10-13-24(23(29)15-20)32-38(7,34)35/h8-13,15,21,32H,14,16-18H2,1-7H3,(H2,30,31,37)/t21-/m0/s1
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| InChIKey |
XHEXBBPSQHCXFU-NRFANRHFSA-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