General Information of the Compound
| Compound ID |
CP0854641
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| Compound Name |
(S)-1-(2-Nitro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid [(S)-1-(benzyl-methyl-carbamoyl)-2-phenyl-ethyl]-amide
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| Structure |
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| Formula |
C30H33N5O4S
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| Molecular Weight |
559.692
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| Canonical SMILES |
CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1/C(S)=N/Cc1ccccc1[N+](=O)[O-]
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| InChI |
InChI=1S/C30H33N5O4S/c1-33(21-23-13-6-3-7-14-23)29(37)25(19-22-11-4-2-5-12-22)32-28(36)27-17-10-18-34(27)30(40)31-20-24-15-8-9-16-26(24)35(38)39/h2-9,11-16,25,27H,10,17-21H2,1H3,(H,31,40)(H,32,36)/t25-,27-/m0/s1
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| InChIKey |
KBBXXVKUKBWTIG-BDYUSTAISA-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