General Information of the Compound
| Compound ID |
CP0457972
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| Compound Name |
(2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
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| Structure |
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| Formula |
C22H29N3O9
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| Molecular Weight |
479.486
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| Canonical SMILES |
COc1cc(\C=C\C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(O)=O)C(O)=O)ccc1O
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| InChI |
InChI=1S/C22H29N3O9/c1-12(2)20(21(31)24-14(22(32)33)6-9-19(29)30)25-18(28)11-23-17(27)8-5-13-4-7-15(26)16(10-13)34-3/h4-5,7-8,10,12,14,20,26H,6,9,11H2,1-3H3,(H,23,27)(H,24,31)(H,25,28)(H,29,30)(H,32,33)/b8-5+/t14-,20+/m1/s1
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| InChIKey |
WYDQMPBOYJTKBU-IDSCNBMUSA-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