General Information of the Compound
| Compound ID |
CP0557696
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| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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| Structure |
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| Formula |
C86H130N18O22S
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| Molecular Weight |
1800.157
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
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| InChI |
InChI=1S/C86H130N18O22S/c1-7-28-102-29-13-17-62(102)53-93-78(110)64-45-59(47-70(119-5)76(64)120-6)16-15-44-127-71-50-74(108)104(84(71)116)30-11-9-10-20-72(106)91-27-33-122-35-37-124-39-41-126-43-42-125-40-38-123-36-34-121-32-25-73(107)97-66(48-60-51-89-54-94-60)80(112)96-57(4)77(109)101-75(56(3)8-2)82(114)99-67(46-58-21-23-63(105)24-22-58)83(115)103-31-14-19-69(103)81(113)98-65(18-12-26-92-86(87)88)79(111)100-68(85(117)118)49-61-52-90-55-95-61/h7,21-24,45,47,51-52,54-57,62,65-69,71,75,105H,1,8-20,25-44,46,48-50,53H2,2-6H3,(H,89,94)(H,90,95)(H,91,106)(H,93,110)(H,96,112)(H,97,107)(H,98,113)(H,99,114)(H,100,111)(H,101,109)(H,117,118)(H4,87,88,92)/t56-,57-,62-,65-,66-,67-,68-,69-,71?,75-/m0/s1
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| InChIKey |
ZDFULMHHALUTIK-XDBKOMMSSA-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