General Information of the Compound
| Compound ID |
CP0715180
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| Compound Name |
(S)-2-[(2E)-4-Ethoxybutenoyl]-7-(2-{5-methyl-2-[(1E)-5-methylhexen-1-yl]oxazol-4-yl}ethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid tert-butylamine salt
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| Structure |
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| Formula |
C33H49N3O6
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| Molecular Weight |
583.77
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| Canonical SMILES |
CC(C)(C)N.CCOC/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
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| InChI |
InChI=1S/C29H38N2O6.C4H11N/c1-5-35-15-8-11-28(32)31-19-23-17-24(13-12-22(23)18-26(31)29(33)34)36-16-14-25-21(4)37-27(30-25)10-7-6-9-20(2)3;1-4(2,3)5/h7-8,10-13,17,20,26H,5-6,9,14-16,18-19H2,1-4H3,(H,33,34);5H2,1-3H3/b10-7+,11-8+;/t26-;/m0./s1
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| InChIKey |
IBZRXJZNXBDOQB-JXGOORMQSA-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