General Information of the Compound
| Compound ID |
CP0544180
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| Compound Name |
diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-(5-nitro-1-benzofuran-2-yl)prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
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| Structure |
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| Formula |
C27H34N4O10
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| Molecular Weight |
574.587
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| Canonical SMILES |
CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)\C=C\c1cc2cc(ccc2o1)[N+]([O-])=O)C(C)C)C(=O)OCC
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| InChI |
InChI=1S/C27H34N4O10/c1-5-39-24(34)12-9-20(27(36)40-6-2)29-26(35)25(16(3)4)30-23(33)15-28-22(32)11-8-19-14-17-13-18(31(37)38)7-10-21(17)41-19/h7-8,10-11,13-14,16,20,25H,5-6,9,12,15H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)/b11-8+/t20-,25+/m1/s1
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| InChIKey |
XRJQPPIKIXGBIV-WTNLZWJLSA-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