General Information of the Compound
| Compound ID |
CP0541133
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| Compound Name |
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(hexyl-methyl-carbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C28H36N2O6
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| Molecular Weight |
496.604
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| Canonical SMILES |
CCCCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C28H36N2O6/c1-4-5-6-7-14-29(2)25(31)17-30-16-22(20-10-13-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-8-11-21(34-3)12-9-19/h8-13,15,22,26-27H,4-7,14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1
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| InChIKey |
JIGJEGNQTUNWHV-WDDWZANVSA-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