General Information of the Compound
| Compound ID |
CP0576906
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| Compound Name |
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxypyridin-3-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C33H45N3O4
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| Molecular Weight |
547.74
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| Canonical SMILES |
COc1ncc(cc1CN[C@H]1[C@@H]([C@H](N([C@H]1c1ccccc1)C(=O)C1CCCCC1)C(O)=O)C(C)(C)C)C1CCC1
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| InChI |
InChI=1S/C33H45N3O4/c1-33(2,3)26-27(34-20-25-18-24(21-16-11-17-21)19-35-30(25)40-4)28(22-12-7-5-8-13-22)36(29(26)32(38)39)31(37)23-14-9-6-10-15-23/h5,7-8,12-13,18-19,21,23,26-29,34H,6,9-11,14-17,20H2,1-4H3,(H,38,39)/t26-,27-,28-,29-/m0/s1
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| InChIKey |
VJQRLQCIEBGLPR-DZUOILHNSA-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