General Information of the Compound
| Compound ID |
CP0847845
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| Compound Name |
(S)-2-((S)-2-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-6-palmitamidohexanamido)-3-(1H-indol-3-yl)propanamido)-N1-((6S,9S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-15-benzyl-19-hydroxy-1-imino-9-isobutyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazanonadecan-18-yl)succinamide
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| Structure |
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| Formula |
C83H121N17O16
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| Molecular Weight |
1612.984
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C83H121N17O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-32-72(106)88-41-24-23-30-62(94-79(113)67(92-53(4)102)46-56-35-39-59(104)40-36-56)77(111)98-68(47-57-49-90-61-29-22-21-28-60(57)61)80(114)99-69(48-71(84)105)81(115)100-70(51-101)82(116)97-66(45-54-26-18-17-19-27-54)75(109)91-50-73(107)93-65(43-52(2)3)78(112)95-63(31-25-42-89-83(86)87)76(110)96-64(74(85)108)44-55-33-37-58(103)38-34-55/h17-19,21-22,26-29,33-40,49,52,62-70,90,101,103-104H,5-16,20,23-25,30-32,41-48,50-51H2,1-4H3,(H2,84,105)(H2,85,108)(H,88,106)(H,91,109)(H,92,102)(H,93,107)(H,94,113)(H,95,112)(H,96,110)(H,97,116)(H,98,111)(H,99,114)(H,100,115)(H4,86,87,89)/t62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
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| InChIKey |
XIFVEOKZQXLKNB-MLOQYSRNSA-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