General Information of the Compound
| Compound ID |
CP0559454
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| Compound Name |
3-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-4-[(2R)-2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanamide
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| Structure |
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| Formula |
C42H58N8O9S2
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| Molecular Weight |
883.107
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1CCc1ccccc1
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| InChI |
InChI=1S/C42H58N8O9S2/c1-3-25(2)37-41(58)46-30(17-18-34(43)52)38(55)47-32(23-35(44)53)39(56)48-33(42(59)50-20-7-10-28(50)14-11-26-8-5-4-6-9-26)24-61-60-21-19-36(54)45-31(40(57)49-37)22-27-12-15-29(51)16-13-27/h4-6,8-9,12-13,15-16,25,28,30-33,37,51H,3,7,10-11,14,17-24H2,1-2H3,(H2,43,52)(H2,44,53)(H,45,54)(H,46,58)(H,47,55)(H,48,56)(H,49,57)/t25-,28-,30-,31-,32-,33-,37-/m0/s1
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| InChIKey |
MKRZVTJYLHETRK-OWSJNFNISA-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