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Summary

Name:N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
Formula:C26 H31 N3 O3
Formal charge:0
Molecular weight:433.543 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
OpenEye OEToolkits1.7.6N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)c3occc3
InChIInChI1.03InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1
InChIKeyInChI1.03JXGIYKRRPGCLFV-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.370CC(C)(C)NC(=O)[C@H](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3
SMILESCACTVS3.370CC(C)(C)NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)C(C)(C)C)c3cccnc3
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)c3ccco3
169117
PDB entries from 2020-09-23