General Information of the Compound
| Compound ID |
CP0421128
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| Compound Name |
tert-butyl 2-[(4-nitrophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate
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| Structure |
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| Formula |
C18H21N3O6S
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| Molecular Weight |
407.448
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| Canonical SMILES |
CC(C)(C)OC(=O)CN(Cc1ccc(s1)[N+]([O-])=O)Cc1ccc(cc1)[N+]([O-])=O
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| InChI |
InChI=1S/C18H21N3O6S/c1-18(2,3)27-17(22)12-19(11-15-8-9-16(28-15)21(25)26)10-13-4-6-14(7-5-13)20(23)24/h4-9H,10-12H2,1-3H3
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| InChIKey |
YGRPLPGSSJYJNO-UHFFFAOYSA-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