General Information of the Compound
| Compound ID |
CP0386891
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C45H60N8O9S
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| Molecular Weight |
889.089
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
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| InChI |
InChI=1S/C45H60N8O9S/c1-28(2)22-34(42(59)50-33(40(47)57)20-21-63-4)49-38(54)27-48-44(61)37(25-31-18-12-7-13-19-31)53(3)45(62)36(24-30-16-10-6-11-17-30)52-43(60)35(23-29-14-8-5-9-15-29)51-41(58)32(46)26-39(55)56/h5-19,28,32-37H,20-27,46H2,1-4H3,(H2,47,57)(H,48,61)(H,49,54)(H,50,59)(H,51,58)(H,52,60)(H,55,56)/t32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
PVPJRWDLXQFERD-DUGSHLAESA-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