Vitas-M small molecule compound
(E)-{2-(4-tert-butylphenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxopyrrolidin-3-ylidene}[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methanolate
Catalog ID
STK565880
SMILES CCOC(=O)c1[nH]c(c(c1C)/C(=C/1\C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCC[NH+](C)C)/[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 C29H39N3O5 MW 509.65 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H39N3O5/c1-9-37-28(36)23-17(2)21(18(3)30-23)25(33)22-24(19-11-13-20(14-12-19)29(4,5)6)32(27(35)26(22)34)16-10-15-31(7)8/h11-14,24,30,33H,9-10,15-16H2,1-8H3/b25-22+InChIKey
PZWGKNVIENLPHI-YYDJUVGSSA-NSynonyms
845806-20-4(E)(2(4tertbutylphenyl)1(3(dimethylammonio)propyl)45dioxopyrrolidin3ylidene)(5(ethoxycarbonyl)24dimethyl1Hpyrrol3yl)methanolate
(E)(2(4TERTBUTYLPHENYL)1(3(DIMETHYLAZANIUMYL)PROPYL)45DIOXOPYRROLIDIN3YLIDENE)(5ETHOXYCARBONYL24DIMETHYL1HPYRROL3YL)METHANOLATE
845806204
CCOC(=O)c1(nH)c(c(c1C)C(=C1C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCC(NH+)(C)C)(O))C
CCOC(=O)C1=C(C(=C(N1)C)C(=C2C(N(C(=O)C2=O)CCC(NH+)(C)C)C3=CC=C(C=C3)C(C)(C)C)(O))C
ETHYL4((1(3(DIMETHYLAMINO)PROPYL)2(4(TERTBUTYL)PHENYL)4HYDROXY5OXO(3PYRROLIN3YL))CARBONYL)35DIMETHYLPYRROLE2CARBOXYLATE
ETHYL4((E)(2(4TERTBUTYLPHENYL)1(3(DIMETHYLAMINO)PROPYL)45DIOXOPYRROLIDIN3YLIDENE)HYDROXYMETHYL)35DIMETHYL1HPYRROLE2CARBOXYLATE
InChI=1SC29H39N3O5c193728(36)2317(2)21(18(3)3023)25(33)2224(19111320(141219)29(45)6)32(27(35)26(22)34)16101531(7)8h1114243033H9101516H218H3b2522+
MFCD18244889
ZINC000102537922
ZINC000102537930
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