General Information of the Compound
| Compound ID |
CP0544186
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| Compound Name |
diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-[4-[2-(1-adamantyl)acetyl]oxy-3-methoxyphenyl]prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
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| Structure |
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| Formula |
C38H53N3O10
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| Molecular Weight |
711.853
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| Canonical SMILES |
CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)\C=C\c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(OC)c1)C(C)C)C(=O)OCC
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| InChI |
InChI=1S/C38H53N3O10/c1-6-49-33(44)13-10-28(37(47)50-7-2)40-36(46)35(23(3)4)41-32(43)22-39-31(42)12-9-24-8-11-29(30(17-24)48-5)51-34(45)21-38-18-25-14-26(19-38)16-27(15-25)20-38/h8-9,11-12,17,23,25-28,35H,6-7,10,13-16,18-22H2,1-5H3,(H,39,42)(H,40,46)(H,41,43)/b12-9+/t25?,26?,27?,28-,35+,38?/m1/s1
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| InChIKey |
OOWTWIDDDLYFII-FOMSFIPTSA-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