General Information of the Compound
| Compound ID |
CP0905990
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| Compound Name |
(4S,7S,10S,13S,16S)-4-((1H-indol-3-yl)methyl)-16-acetamido-10-benzyl-7-(2-carboxyethyl)-13-(4-hydroxybenzyl)-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaazanonadecan-19-oic acid
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| Structure |
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| Formula |
C42H49N7O11
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| Molecular Weight |
827.892
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| Canonical SMILES |
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(C)=O
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| InChI |
InChI=1S/C42H49N7O11/c1-24(50)45-31(16-18-36(52)53)39(57)47-34(21-26-12-14-28(51)15-13-26)42(60)48-33(20-25-8-4-3-5-9-25)41(59)46-32(17-19-37(54)55)40(58)49-35(38(56)43-2)22-27-23-44-30-11-7-6-10-29(27)30/h3-15,23,31-35,44,51H,16-22H2,1-2H3,(H,43,56)(H,45,50)(H,46,59)(H,47,57)(H,48,60)(H,49,58)(H,52,53)(H,54,55)/t31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
OWKPUFFXENXOCW-ZZTWKDBPSA-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