General Information of the Compound
| Compound ID |
CP0502966
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| Compound Name |
N-[(2S,3R,4S,5R)-1-[[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]amino]-3,4,5,6-tetrahydroxyhexan-2-yl]acetamide
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| Structure |
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| Formula |
C41H51N7O9
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| Molecular Weight |
785.899
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| Canonical SMILES |
CC(=O)N[C@@H](CN[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O)[C@@H](O)[C@H](O)[C@H](O)CO
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| InChI |
InChI=1S/C41H51N7O9/c1-24(50)45-34(37(53)38(54)35(51)23-49)22-43-31-19-36(52)47-33(18-27-20-42-30-15-9-8-14-29(27)30)41(57)48-32(17-26-12-6-3-7-13-26)40(56)46-28(21-44-39(31)55)16-25-10-4-2-5-11-25/h2-15,20,28,31-35,37-38,42-43,49,51,53-54H,16-19,21-23H2,1H3,(H,44,55)(H,45,50)(H,46,56)(H,47,52)(H,48,57)/t28-,31-,32+,33+,34+,35-,37-,38-/m1/s1
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| InChIKey |
PHPUGSOCPQGURG-WEOWHECGSA-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