General Information of the Compound
| Compound ID |
CP0396411
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| Compound Name |
[(2S)-2-[(3,4-dimethylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
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| Structure |
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| Formula |
C27H39N3O4S2
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| Molecular Weight |
533.76
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| Canonical SMILES |
C[C@@H](NC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccc(C)c(C)c1)c1ccc(NS(C)(=O)=O)cc1
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| InChI |
InChI=1S/C27H39N3O4S2/c1-18-8-9-21(14-19(18)2)15-22(17-34-25(31)27(4,5)6)16-28-26(35)29-20(3)23-10-12-24(13-11-23)30-36(7,32)33/h8-14,20,22,30H,15-17H2,1-7H3,(H2,28,29,35)/t20-,22+/m1/s1
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| InChIKey |
BVDOGTJSZAUADC-IRLDBZIGSA-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