General Information of the Compound
| Compound ID |
CP0552066
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[5-[[5-[[5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]hexanamide
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| Structure |
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| Formula |
C81H123N21O15
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| Molecular Weight |
1631.007
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cn(C)c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C81H123N21O15/c1-48(2)39-62(72(84)109)99-78(115)63(40-49(3)4)97-71(108)46-93-73(110)50(5)94-74(111)51(6)95-77(114)61(25-20-38-90-81(85)86)96-70(107)45-92-69(106)29-14-18-36-88-67(104)27-13-17-35-87-68(105)28-15-19-37-89-76(113)60(24-12-16-34-82)98-79(116)64(41-52-30-32-55(103)33-31-52)101-80(117)65(43-53-44-91-59-23-10-8-21-56(53)59)100-75(112)58(83)42-54-47-102(7)66-26-11-9-22-57(54)66/h8-11,21-23,26,30-33,44,47-51,58,60-65,91,103H,12-20,24-25,27-29,34-43,45-46,82-83H2,1-7H3,(H2,84,109)(H,87,105)(H,88,104)(H,89,113)(H,92,106)(H,93,110)(H,94,111)(H,95,114)(H,96,107)(H,97,108)(H,98,116)(H,99,115)(H,100,112)(H,101,117)(H4,85,86,90)/t50-,51-,58-,60-,61-,62-,63-,64-,65-/m0/s1
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| InChIKey |
OYJRNWFIRYVNPG-XYTNTKGWSA-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