General Information of the Compound
| Compound ID |
CP0177130
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)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 |
C36H44N8O6S
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| Molecular Weight |
716.865
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)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/C36H44N8O6S/c1-20(2)30(34(50)41-27(7-5-17-40-36(38)39)31(47)35-43-26-6-3-4-8-29(26)51-35)44-33(49)28(19-22-11-15-24(46)16-12-22)42-32(48)25(37)18-21-9-13-23(45)14-10-21/h3-4,6,8-16,20,25,27-28,30,45-46H,5,7,17-19,37H2,1-2H3,(H,41,50)(H,42,48)(H,44,49)(H4,38,39,40)/t25-,27-,28-,30-/m0/s1
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| InChIKey |
IBLAVZWCQYPXLH-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