General Information of the Compound
| Compound ID |
CP0864716
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| Compound Name |
(S)-2-(tert-Butoxycarbonylamino)-3-(4-((4-(2-(4-tertbutylphenyl)-1H-benzo[d]imidazol-4-yl)piperazin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)propanoic acid
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| Structure |
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| Formula |
C32H42N8O4
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| Molecular Weight |
602.74
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| Canonical SMILES |
CC(C)(C)OC(=O)N[C@@H](Cn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nn1)C(=O)O
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| InChI |
InChI=1S/C32H42N8O4/c1-31(2,3)22-12-10-21(11-13-22)28-33-24-8-7-9-26(27(24)35-28)39-16-14-38(15-17-39)18-23-19-40(37-36-23)20-25(29(41)42)34-30(43)44-32(4,5)6/h7-13,19,25H,14-18,20H2,1-6H3,(H,33,35)(H,34,43)(H,41,42)/t25-/m0/s1
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| InChIKey |
RYUKNIVKLYQDEA-VWLOTQADSA-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