General Information of the Compound
| Compound ID |
CP0920986
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| Compound Name |
(1R,2R)-2-((4S,7S,10S,13S)-4-((1H-indol-3-yl)methyl)-10-benzyl-7-(2-carboxyethyl)-14-(4-hydroxyphenyl)-3,6,9,12-tetraoxo-2,5,8,11-tetraazatetradecan-13-ylcarbamoyl)cyclopentanecarboxylic acid
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| Structure |
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| Formula |
C42H48N6O10
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| Molecular Weight |
796.878
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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]1CCC[C@H]1C(=O)O
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| InChI |
InChI=1S/C42H48N6O10/c1-43-38(53)35(22-26-23-44-31-13-6-5-10-28(26)31)48-39(54)32(18-19-36(50)51)45-40(55)34(20-24-8-3-2-4-9-24)47-41(56)33(21-25-14-16-27(49)17-15-25)46-37(52)29-11-7-12-30(29)42(57)58/h2-6,8-10,13-17,23,29-30,32-35,44,49H,7,11-12,18-22H2,1H3,(H,43,53)(H,45,55)(H,46,52)(H,47,56)(H,48,54)(H,50,51)(H,57,58)/t29-,30-,32+,33+,34+,35+/m1/s1
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| InChIKey |
VAAJHLVYOFOHLF-AQZFQLLWSA-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