General Information of the Compound
| Compound ID |
CP0550469
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| Compound Name |
N-[(5S)-5-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-6-oxohexyl]hexadecanamide
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| Structure |
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| Formula |
C85H141N19O15
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| Molecular Weight |
1669.181
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=O)NCCCCC(=O)NCCCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C85H141N19O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-36-71(106)90-44-27-23-34-66(102-84(119)70(51-60-40-42-62(105)43-41-60)104-80(115)64(86)52-61-53-95-65-33-22-21-32-63(61)65)81(116)93-47-30-26-38-73(108)91-45-28-24-37-72(107)92-46-29-25-39-74(109)96-54-75(110)100-67(35-31-48-94-85(88)89)82(117)99-59(7)79(114)98-58(6)78(113)97-55-76(111)101-69(50-57(4)5)83(118)103-68(77(87)112)49-56(2)3/h21-22,32-33,40-43,53,56-59,64,66-70,95,105H,8-20,23-31,34-39,44-52,54-55,86H2,1-7H3,(H2,87,112)(H,90,106)(H,91,108)(H,92,107)(H,93,116)(H,96,109)(H,97,113)(H,98,114)(H,99,117)(H,100,110)(H,101,111)(H,102,119)(H,103,118)(H,104,115)(H4,88,89,94)/t58-,59-,64-,66-,67-,68-,69-,70-/m0/s1
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| InChIKey |
ZTOVKOJZHFDYFE-DFNXKAHBSA-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