X47

N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide

Created: 2020-03-31
Last modified:  2020-08-05

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count67
Aromatic Bond Count17
2D diagram of X47
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{R})-2-(cyclopentylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide
FormulaC26 H31 N5 O2
Molecular Weight445.557
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(=O)(c1ncnc1)N(c2ccc(C(C)(C)C)cc2)C(c3cccnc3)C(NC4CCCC4)=O
SMILESCACTVS3.385CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4
SMILESOpenEye OEToolkits2.0.7CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCC3)C(=O)c4c[nH]cn4
Canonical SMILESCACTVS3.385 CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCC3)C(=O)c4c[nH]cn4
InChIInChI1.03 InChI=1S/C26H31N5O2/c1-26(2,3)19-10-12-21(13-11-19)31(25(33)22-16-28-17-29-22)23(18-7-6-14-27-15-18)24(32)30-20-8-4-5-9-20/h6-7,10-17,20,23H,4-5,8-9H2,1-3H3,(H,28,29)(H,30,32)/t23-/m1/s1
InChIKeyInChI1.03 GYSUWMLOWVCSQJ-HSZRJFAPSA-N