General Information of the Compound
| Compound ID |
CP0447636
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| Compound Name |
but-3-ynyl 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxylate
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| Structure |
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| Formula |
C29H39NO4
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| Molecular Weight |
465.634
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| Canonical SMILES |
CCn1c(ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1)C(=O)OCCC#C
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| InChI |
InChI=1S/C29H39NO4/c1-9-13-18-33-27(32)23-15-17-25(30(23)12-4)29(10-2,11-3)22-14-16-24(21(5)19-22)34-20-26(31)28(6,7)8/h1,14-17,19H,10-13,18,20H2,2-8H3
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| InChIKey |
XOCGQGUVWDJAPB-UHFFFAOYSA-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