General Information of the Compound
| Compound ID |
CP0112338
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| Compound Name |
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(2-methoxy-ethanesulfonyl)-propyl-amino]-ethyl}-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C27H36N2O8S
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| Molecular Weight |
548.658
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| Canonical SMILES |
CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCOC
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| InChI |
InChI=1S/C27H36N2O8S/c1-4-11-29(38(32,33)15-14-34-2)13-12-28-17-22(20-7-10-23-24(16-20)37-18-36-23)25(27(30)31)26(28)19-5-8-21(35-3)9-6-19/h5-10,16,22,25-26H,4,11-15,17-18H2,1-3H3,(H,30,31)/t22-,25-,26+/m1/s1
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| InChIKey |
QBRVNHPTUVFDIT-RCXJIHSJSA-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