General Information of the Compound
| Compound ID |
CP0569036
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| Compound Name |
diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]pentanedioate
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| Structure |
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| Formula |
C29H36N4O9
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| Molecular Weight |
584.626
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| Canonical SMILES |
CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)\C=C\c1ccc(O)c(OC)c1)C(=O)OCC
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| InChI |
InChI=1S/C29H36N4O9/c1-4-41-27(37)11-8-21(29(39)42-5-2)33-28(38)22(16-20-12-14-30-15-13-20)32-26(36)18-31-25(35)10-7-19-6-9-23(34)24(17-19)40-3/h6-7,9-10,12-15,17,21-22,34H,4-5,8,11,16,18H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/b10-7+/t21-,22+/m1/s1
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| InChIKey |
ASYPYCRRDPPVRW-ALQXMYAYSA-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