General Information of the Compound
| Compound ID |
CP0904875
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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-methyl-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25-octaazaoctacosan-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 |
C85H131N17O18
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| Molecular Weight |
1679.084
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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](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)C(C)C
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| InChI |
InChI=1S/C85H131N17O18/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-32-68(108)98-69(49(4)5)80(116)101-72(54(10)105)83(119)97-66(43-48(2)3)84(120)102-42-27-31-67(102)79(115)92-50(6)74(110)94-65(46-57-47-90-61-29-25-24-28-60(57)61)76(112)91-51(7)75(111)99-70(52(8)103)81(117)96-64(45-56-35-39-59(107)40-36-56)78(114)100-71(53(9)104)82(118)95-63(44-55-33-37-58(106)38-34-55)77(113)93-62(73(86)109)30-26-41-89-85(87)88/h24-25,28-29,33-40,47-54,62-67,69-72,90,103-107H,11-23,26-27,30-32,41-46H2,1-10H3,(H2,86,109)(H,91,112)(H,92,115)(H,93,113)(H,94,110)(H,95,118)(H,96,117)(H,97,119)(H,98,108)(H,99,111)(H,100,114)(H,101,116)(H4,87,88,89)/t50-,51-,52+,53+,54+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-/m0/s1
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| InChIKey |
QUIGGECPRKRRRS-TXQVHOPWSA-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