General Information of the Compound
| Compound ID |
CP0388941
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| Compound Name |
(2S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C82H124N20O19
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| Molecular Weight |
1694.015
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn(nn1)[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(O)=O
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| InChI |
InChI=1S/C82H124N20O19/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28-71(110)92-60(81(120)121)37-38-70(109)88-39-22-21-26-58(93-77(116)64(45-68(83)107)98-76(115)63(91-51(4)104)44-54-31-35-57(106)36-32-54)75(114)97-65(46-69(84)108)78(117)99-66(49-103)79(118)96-62(43-52-24-18-17-19-25-52)73(112)90-47-55-48-102(101-100-55)67(41-50(2)3)80(119)94-59(27-23-40-89-82(86)87)74(113)95-61(72(85)111)42-53-29-33-56(105)34-30-53/h17-19,24-25,29-36,48,50,58-67,103,105-106H,5-16,20-23,26-28,37-47,49H2,1-4H3,(H2,83,107)(H2,84,108)(H2,85,111)(H,88,109)(H,90,112)(H,91,104)(H,92,110)(H,93,116)(H,94,119)(H,95,113)(H,96,118)(H,97,114)(H,98,115)(H,99,117)(H,120,121)(H4,86,87,89)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
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| InChIKey |
YWYYTHDCYQQXNI-KJJQCGMTSA-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