General Information of the Compound
| Compound ID |
CP0458802
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| Compound Name |
N'-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]butanediamide
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| Structure |
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| Formula |
C45H54N8O11
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| Molecular Weight |
882.972
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| Canonical SMILES |
CC(=O)N[C@H]1[C@H](NC(=O)CCC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
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| InChI |
InChI=1S/C45H54N8O11/c1-25(55)48-39-41(60)40(59)35(24-54)64-45(39)53-37(57)17-16-36(56)50-34-21-38(58)51-33(20-28-22-46-31-15-9-8-14-30(28)31)44(63)52-32(19-27-12-6-3-7-13-27)43(62)49-29(23-47-42(34)61)18-26-10-4-2-5-11-26/h2-15,22,29,32-35,39-41,45-46,54,59-60H,16-21,23-24H2,1H3,(H,47,61)(H,48,55)(H,49,62)(H,50,56)(H,51,58)(H,52,63)(H,53,57)/t29-,32+,33+,34-,35-,39-,40-,41-,45-/m1/s1
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| InChIKey |
LPZJPUVIAQOZDE-WSFTWOMWSA-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