General Information of the Compound
| Compound ID |
CP0402190
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| Compound Name |
(S)-1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid [(S)-1-(methyl-phenyl-carbamoyl)-2-phenyl-ethyl]-amide
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| Structure |
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| Formula |
C29H31ClN4O2S
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| Molecular Weight |
535.113
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| Canonical SMILES |
CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl)c1ccccc1
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| InChI |
InChI=1S/C29H31ClN4O2S/c1-33(23-14-6-3-7-15-23)28(36)25(19-21-11-4-2-5-12-21)32-27(35)26-17-10-18-34(26)29(37)31-20-22-13-8-9-16-24(22)30/h2-9,11-16,25-26H,10,17-20H2,1H3,(H,31,37)(H,32,35)/t25-,26-/m0/s1
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| InChIKey |
KQUGKAAVNOADJT-UIOOFZCWSA-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