General Information of the Compound
| Compound ID |
CP0914642
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| Compound Name |
(S)-N-((2S,5S,8S,11S,14S,17S,20S,23S)-20-((1H-indol-3-yl)methyl)-1-amino-5,11-bis(4-hydroxybenzyl)-8,14-bis((R)-1-hydroxyethyl)-2,17,25-trimethyl-1,4,7,10,13,16,19,22-octaoxo-3,6,9,12,15,18,21-heptaazahexacosan-23-yl)-1-((S)-2-((2S,3R)-3-hydroxy-2-((S)-3-methyl-2-(N-methylpalmitamido)butanamido)butanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C86H132N14O18
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| Molecular Weight |
1650.082
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C86H132N14O18/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-33-70(106)99(13)74(51(6)7)85(117)98-73(56(12)103)84(116)95-68(44-50(4)5)86(118)100-42-29-32-69(100)81(113)92-64(43-49(2)3)79(111)91-67(47-59-48-88-63-31-28-27-30-62(59)63)78(110)90-53(9)76(108)96-71(54(10)101)82(114)94-66(46-58-36-40-61(105)41-37-58)80(112)97-72(55(11)102)83(115)93-65(77(109)89-52(8)75(87)107)45-57-34-38-60(104)39-35-57/h27-28,30-31,34-41,48-56,64-69,71-74,88,101-105H,14-26,29,32-33,42-47H2,1-13H3,(H2,87,107)(H,89,109)(H,90,110)(H,91,111)(H,92,113)(H,93,115)(H,94,114)(H,95,116)(H,96,108)(H,97,112)(H,98,117)/t52-,53-,54+,55+,56+,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-/m0/s1
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| InChIKey |
ZGGQWWCWAXKBFI-QURSIQGRSA-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