General Information of the Compound
| Compound ID |
CP0915950
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| Compound Name |
(4S,10S,13S,16S)-16-acetamido-10-benzyl-4-(3,4-dichlorobenzyl)-13-(4-hydroxybenzyl)-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid
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| Structure |
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| Formula |
C36H40Cl2N6O9
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| Molecular Weight |
771.655
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| Canonical SMILES |
CNC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O
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| InChI |
InChI=1S/C36H40Cl2N6O9/c1-20(45)41-30(18-32(48)49)36(53)44-29(16-22-8-11-24(46)12-9-22)35(52)43-28(15-21-6-4-3-5-7-21)34(51)40-19-31(47)42-27(33(50)39-2)17-23-10-13-25(37)26(38)14-23/h3-14,27-30,46H,15-19H2,1-2H3,(H,39,50)(H,40,51)(H,41,45)(H,42,47)(H,43,52)(H,44,53)(H,48,49)/t27-,28-,29-,30-/m0/s1
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| InChIKey |
ASKWDDGJYFQRDC-KRCBVYEFSA-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