General Information of the Compound
| Compound ID |
CP0388940
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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-[[2-[[(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]amino]-2-oxoethyl]amino]-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 |
C81H124N18O20
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| Molecular Weight |
1669.989
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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)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)C(O)=O
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| InChI |
InChI=1S/C81H124N18O20/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-28-69(107)91-58(80(118)119)37-38-68(106)87-39-22-21-26-56(93-77(115)63(45-66(82)104)98-76(114)62(90-50(4)101)44-53-31-35-55(103)36-32-53)74(112)97-64(46-67(83)105)78(116)99-65(48-100)79(117)96-61(43-51-24-18-17-19-25-51)72(110)89-47-70(108)92-60(41-49(2)3)75(113)94-57(27-23-40-88-81(85)86)73(111)95-59(71(84)109)42-52-29-33-54(102)34-30-52/h17-19,24-25,29-36,49,56-65,100,102-103H,5-16,20-23,26-28,37-48H2,1-4H3,(H2,82,104)(H2,83,105)(H2,84,109)(H,87,106)(H,89,110)(H,90,101)(H,91,107)(H,92,108)(H,93,115)(H,94,113)(H,95,111)(H,96,117)(H,97,112)(H,98,114)(H,99,116)(H,118,119)(H4,85,86,88)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
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| InChIKey |
XRELGNPJJIREKC-RDPZKNQHSA-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