Synthesis of imidazo[1,2-a]pyridine-containing peptidomimetics by tandem of Groebke–Blackburn–Bienaymé and Ugi reactions

Oleksandr V. Kolomiiets, Alexander V. Tsygankov, Maryna N. Kornet, Aleksander A. Brazhko, Vladimir I. Musatov and Valentyn A. Chebanov

Beilstein J. Org. Chem. 2023, 19, 727–735. https://doi.org/10.3762/bjoc.19.53

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Figure 2

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₃₇H₅₄N₆O₆
Molecular Weight	678.86 g/mol
Exact Mass	678.4105 Da
InChI	InChI=1S/C37H54N6O6/c1-5-10-26(31(45)36(49)40-23-15-16-23)41-34(47)28-24-14-9-13-22(24)19-25(28)30(44)32(37(2,3)4)43-35(48)29(21-11-7-6-8-12-21)42-33(46)27-20-38-17-18-39-27/h17-18,20-26,28-29,32H,5-16,19H2,1-4H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t22-,24-,25?,26-,28+,29-,32-/m0/s1
InChIKey	SJCMBKUGSNFPRE-PZEUKNLXSA-N
SMILES	CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CC2C(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=CN=CC=N5
Number of Atoms	103
Number of H-Bond Acceptors	12
Number of H-Bond Donors	4
Atoms in the Largest π-System	9
XLogP	3.8

Operator	Resulting query
aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)