General Information of the Compound
| Compound ID |
CP0858346
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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)-18-((R)-1-hydroxyethyl)-1-imino-12,21,29-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 |
C87H135N17O17
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| Molecular Weight |
1691.139
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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](Cc1ccc(O)cc1)C(=O)N[C@@H](C)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(C)C
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| InChI |
InChI=1S/C87H135N17O17/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-33-71(109)101-72(52(6)7)83(118)103-74(56(11)106)85(120)100-69(45-51(4)5)86(121)104-43-28-32-70(104)82(117)98-65(44-50(2)3)80(115)97-68(48-59-49-92-63-30-26-25-29-62(59)63)79(114)94-54(9)77(112)102-73(55(10)105)84(119)99-66(46-57-34-38-60(107)39-35-57)78(113)93-53(8)76(111)96-67(47-58-36-40-61(108)41-37-58)81(116)95-64(75(88)110)31-27-42-91-87(89)90/h25-26,29-30,34-41,49-56,64-70,72-74,92,105-108H,12-24,27-28,31-33,42-48H2,1-11H3,(H2,88,110)(H,93,113)(H,94,114)(H,95,116)(H,96,111)(H,97,115)(H,98,117)(H,99,119)(H,100,120)(H,101,109)(H,102,112)(H,103,118)(H4,89,90,91)/t53-,54-,55+,56+,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-/m0/s1
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| InChIKey |
VALPQOSHHREZEV-XVQVLRNYSA-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