General Information of the Compound
| Compound ID |
CP0257534
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| Compound Name |
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[isobutyl-(propane-1-sulfonyl)-amino]-ethyl}-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
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| Structure |
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| Formula |
C28H38N2O7S
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| Molecular Weight |
546.686
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| Canonical SMILES |
CCCS(=O)(=O)N(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1)CC(C)C
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| InChI |
InChI=1S/C28H38N2O7S/c1-5-14-38(33,34)30(16-19(2)3)13-12-29-17-23(21-8-11-24-25(15-21)37-18-36-24)26(28(31)32)27(29)20-6-9-22(35-4)10-7-20/h6-11,15,19,23,26-27H,5,12-14,16-18H2,1-4H3,(H,31,32)/t23-,26-,27+/m1/s1
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| InChIKey |
BREMXOULYOZQBW-MVNQZMKCSA-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