General Information of the Compound
| Compound ID |
CP0527942
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| Compound Name |
diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
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| Structure |
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| Formula |
C27H39N3O9
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| Molecular Weight |
549.621
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| Canonical SMILES |
CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)\C=C\c1ccc(OC)c(OC)c1)C(C)C)C(=O)OCC
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| InChI |
InChI=1S/C27H39N3O9/c1-7-38-24(33)14-11-19(27(35)39-8-2)29-26(34)25(17(3)4)30-23(32)16-28-22(31)13-10-18-9-12-20(36-5)21(15-18)37-6/h9-10,12-13,15,17,19,25H,7-8,11,14,16H2,1-6H3,(H,28,31)(H,29,34)(H,30,32)/b13-10+/t19-,25+/m1/s1
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| InChIKey |
QEHPJQSKJHJSDE-DCURZTGUSA-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