General Information of the Compound
| Compound ID |
CP0533980
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-chlorophenyl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-methylbutanamide
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| Structure |
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| Formula |
C36H43ClN8O5S
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| Molecular Weight |
735.311
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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| InChI |
InChI=1S/C36H43ClN8O5S/c1-20(2)30(34(50)42-27(10-6-16-41-36(39)40)31(47)35-44-26-9-3-4-11-29(26)51-35)45-33(49)28(19-22-7-5-8-23(37)17-22)43-32(48)25(38)18-21-12-14-24(46)15-13-21/h3-5,7-9,11-15,17,20,25,27-28,30,46H,6,10,16,18-19,38H2,1-2H3,(H,42,50)(H,43,48)(H,45,49)(H4,39,40,41)/t25-,27-,28-,30-/m0/s1
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| InChIKey |
BSXDXRWDEZRHSA-RLAGABBFSA-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