General Information of the Compound
| Compound ID |
CP0544179
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| Compound Name |
diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]pentanedioate
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| Structure |
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| Formula |
C31H39N3O9
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| Molecular Weight |
597.665
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| Canonical SMILES |
CCOC(=O)CC[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)\C=C\c1ccc(O)c(OC)c1)C(=O)OCC
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| InChI |
InChI=1S/C31H39N3O9/c1-4-42-29(38)18-15-24(31(40)43-5-2)34-30(39)23(14-11-21-9-7-6-8-10-21)33-28(37)20-32-27(36)17-13-22-12-16-25(35)26(19-22)41-3/h6-10,12-13,16-17,19,23-24,35H,4-5,11,14-15,18,20H2,1-3H3,(H,32,36)(H,33,37)(H,34,39)/b17-13+/t23-,24+/m0/s1
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| InChIKey |
UVQGKTDIDWJTNO-NUWZUGDKSA-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