General Information of the Compound
| Compound ID |
CP0570294
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| Compound Name |
diethyl (2R)-2-[[(2S)-3-(1-adamantyl)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoyl]amino]pentanedioate
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| Structure |
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| Formula |
C34H47N3O9
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| Molecular Weight |
641.762
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| Canonical SMILES |
CCOC(=O)CC[C@@H](NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)CNC(=O)\C=C\c1ccc(O)c(OC)c1)C(=O)OCC
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| InChI |
InChI=1S/C34H47N3O9/c1-4-45-31(41)11-8-25(33(43)46-5-2)37-32(42)26(19-34-16-22-12-23(17-34)14-24(13-22)18-34)36-30(40)20-35-29(39)10-7-21-6-9-27(38)28(15-21)44-3/h6-7,9-10,15,22-26,38H,4-5,8,11-14,16-20H2,1-3H3,(H,35,39)(H,36,40)(H,37,42)/b10-7+/t22?,23?,24?,25-,26+,34?/m1/s1
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| InChIKey |
QMEKLTJSQFHASK-AZVVQDQJSA-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