General Information of the Compound
| Compound ID |
CP0892041
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| Compound Name |
(S)-5-(2-((S)-1-((S)-1-((S)-1-((S)-1-(3-amino-1-((S)-1-((S)-1-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-3-carboxy-1-oxopropan-2-ylamino)-4-(methylthio)-1-oxobutan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-4-(methylthio)-1-oxobutan-2-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-carboxy-1-oxopropan-2-ylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-4-(bis(2-(bis(2-carboxyethyl)amino)ethyl)amino)-5-oxopentanoic acid
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| Structure |
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| Formula |
C82H110N16O27S2
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| Molecular Weight |
1816.001
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CN)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)N(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C82H110N16O27S2/c1-126-36-26-55(74(117)93-61(42-71(112)113)79(122)90-57(73(84)116)38-47-8-4-3-5-9-47)89-78(121)60(41-50-45-85-54-11-7-6-10-53(50)54)92-81(124)63(44-83)95-75(118)56(27-37-127-2)88-77(120)59(40-49-14-18-52(100)19-15-49)91-80(123)62(43-72(114)115)94-76(119)58(39-48-12-16-51(99)17-13-48)87-65(101)46-86-82(125)64(20-21-66(102)103)98(34-32-96(28-22-67(104)105)29-23-68(106)107)35-33-97(30-24-69(108)109)31-25-70(110)111/h3-19,45,55-64,85,99-100H,20-44,46,83H2,1-2H3,(H2,84,116)(H,86,125)(H,87,101)(H,88,120)(H,89,121)(H,90,122)(H,91,123)(H,92,124)(H,93,117)(H,94,119)(H,95,118)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
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| InChIKey |
KPZUEGTZVHPLBW-ZCWJDUOTSA-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