General Information of the Compound
| Compound ID |
CP0904874
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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-(4-hydroxybenzyl)-12,18-bis((R)-1-hydroxyethyl)-1-imino-15,21,29-trimethyl-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-((S)-3-methyl-2-palmitamidobutanamido)butanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C82H133N17O17
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| Molecular Weight |
1629.068
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[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](C)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)C(C)C
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| InChI |
InChI=1S/C82H133N17O17/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-34-65(104)95-66(48(6)7)77(112)98-69(53(12)102)80(115)94-63(42-47(4)5)81(116)99-40-29-33-64(99)76(111)92-60(41-46(2)3)74(109)91-62(44-55-45-87-58-31-27-26-30-57(55)58)73(108)88-49(8)71(106)96-67(51(10)100)78(113)89-50(9)72(107)97-68(52(11)101)79(114)93-61(43-54-35-37-56(103)38-36-54)75(110)90-59(70(83)105)32-28-39-86-82(84)85/h26-27,30-31,35-38,45-53,59-64,66-69,87,100-103H,13-25,28-29,32-34,39-44H2,1-12H3,(H2,83,105)(H,88,108)(H,89,113)(H,90,110)(H,91,109)(H,92,111)(H,93,114)(H,94,115)(H,95,104)(H,96,106)(H,97,107)(H,98,112)(H4,84,85,86)/t49-,50-,51+,52+,53+,59-,60-,61-,62-,63-,64-,66-,67-,68-,69-/m0/s1
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| InChIKey |
WOOJSGXZOGKYIF-BDCQLLOUSA-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