General Information of the Compound
| Compound ID |
CP0428595
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| Compound Name |
(2S)-2-acetamido-N-[(2S)-1-[[(1R)-1-[5-[(1R)-1-[(2-hydroxy-2-methylpropanoyl)amino]-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
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| Structure |
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| Formula |
C48H61N9O6
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| Molecular Weight |
860.073
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| Canonical SMILES |
COc1ccc(Cn2c(nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)cc1
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| InChI |
InChI=1S/C48H61N9O6/c1-28(2)21-41(51-30(5)58)45(59)53-42(22-29(3)4)46(60)52-39(23-32-25-49-37-15-11-9-13-35(32)37)43-55-56-44(57(43)27-31-17-19-34(63-8)20-18-31)40(54-47(61)48(6,7)62)24-33-26-50-38-16-12-10-14-36(33)38/h9-20,25-26,28-29,39-42,49-50,62H,21-24,27H2,1-8H3,(H,51,58)(H,52,60)(H,53,59)(H,54,61)/t39-,40-,41+,42+/m1/s1
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| InChIKey |
KPPHIRYHJPMQHU-GLGKVNTQSA-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