Vitas-M small molecule compound
(E)-{2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-1-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene}[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methanolate
Catalog ID
STL148554
SMILES CCOC(=O)c1[nH]c(c(c1C)/C(=C/1\C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCCn1cc[nH+]c1)/[O-])C
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C30H36N4O5 MW 532.64 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H36N4O5/c1-7-39-29(38)24-18(2)22(19(3)32-24)26(35)23-25(20-9-11-21(12-10-20)30(4,5)6)34(28(37)27(23)36)15-8-14-33-16-13-31-17-33/h9-13,16-17,25,32,35H,7-8,14-15H2,1-6H3/b26-23+InChIKey
CBROOCOIZQCUTG-WNAAXNPUSA-NSynonyms
848763-91-7(E)(2(4tertbutylphenyl)1(3(1Himidazol3ium1yl)propyl)45dioxopyrrolidin3ylidene)(5(ethoxycarbonyl)24dimethyl1Hpyrrol3yl)methanolate
848763917
CCOC(=O)c1(nH)c(c(c1C)C(=C1C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCCn1cc(nH+)c1)(O))C
CCOC(=O)C1=C(C(=C(N1)C)C(=C2C(N(C(=O)C2=O)CCCN3C=CN=C3)C4=CC=C(C=C4)C(C)(C)C)O)C
ETHYL4((2(4(TERTBUTYL)PHENYL)4HYDROXY1(3IMIDAZOLYLPROPYL)5OXO(3PYRROLIN3YL))CARBONYL)35DIMETHYLPYRROLE2CARBOXYLATE
ETHYL4((E)(2(4TERTBUTYLPHENYL)1(3IMIDAZOL1YLPROPYL)45DIOXOPYRROLIDIN3YLIDENE)HYDROXYMETHYL)35DIMETHYL1HPYRROLE2CARBOXYLATE
InChI=1SC30H36N4O5c173929(38)2418(2)22(19(3)3224)26(35)2325(2091121(121020)30(45)6)34(28(37)27(23)36)15814331613311733h9131617253235H781415H216H3b2623+
MFCD20755420
ZINC000102927935
ZINC000102927939
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