General Information of the Compound
| Compound ID |
CP0549842
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| Compound Name |
diethyl (2R)-2-[[(2S,3R)-3-hydroxy-2-[[2-[[(E)-3-(3-methoxy-4-octadecanoyloxyphenyl)prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
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| Structure |
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| Formula |
C43H69N3O11
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| Molecular Weight |
804.035
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| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(\C=C\C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)cc1OC
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| InChI |
InChI=1S/C43H69N3O11/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(51)57-35-27-24-33(30-36(35)54-5)25-28-37(48)44-31-38(49)46-41(32(4)47)42(52)45-34(43(53)56-8-3)26-29-39(50)55-7-2/h24-25,27-28,30,32,34,41,47H,6-23,26,29,31H2,1-5H3,(H,44,48)(H,45,52)(H,46,49)/b28-25+/t32-,34-,41+/m1/s1
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| InChIKey |
IJRALUQVBZGWTI-MKUYJVFGSA-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