General Information of the Compound
| Compound ID |
CP0964290
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| Compound Name |
(S)-N-((6S,9S,12S,15S,18S,21S,24S,27S)-24-((1H-indol-3-yl)methyl)-1-amino-6-carbamoyl-9,15-bis(4-hydroxybenzyl)-12,18-bis((R)-1-hydroxyethyl)-1-imino-21,29-dimethyl-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25-octaazatriacontan-27-yl)-1-((S)-2-((2S,3R)-3-hydroxy-2-palmitamidobutanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C83H128N16O17
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| Molecular Weight |
1622.032
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C83H128N16O17/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-31-68(105)96-69(51(7)100)79(113)95-66(43-49(4)5)82(116)99-41-26-30-67(99)78(112)92-62(42-48(2)3)75(109)91-65(46-56-47-88-60-28-24-23-27-59(56)60)74(108)89-50(6)73(107)97-70(52(8)101)80(114)94-64(45-55-34-38-58(104)39-35-55)77(111)98-71(53(9)102)81(115)93-63(44-54-32-36-57(103)37-33-54)76(110)90-61(72(84)106)29-25-40-87-83(85)86/h23-24,27-28,32-39,47-53,61-67,69-71,88,100-104H,10-22,25-26,29-31,40-46H2,1-9H3,(H2,84,106)(H,89,108)(H,90,110)(H,91,109)(H,92,112)(H,93,115)(H,94,114)(H,95,113)(H,96,105)(H,97,107)(H,98,111)(H4,85,86,87)/t50-,51+,52+,53+,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-/m0/s1
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| InChIKey |
QJWPXMNSIMDNLM-DBSCQGACSA-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