Vitas-M small molecule compound
(E)-{2-(4-tert-butylphenyl)-1-[3-(morpholin-4-ium-4-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene}[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methanolate
Catalog ID
STK563102
SMILES CCOC(=O)c1[nH]c(c(c1C)/C(=C/1\C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCC[NH+]1CCOCC1)/[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 C31H41N3O6 MW 551.68 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H41N3O6/c1-7-40-30(38)25-19(2)23(20(3)32-25)27(35)24-26(21-9-11-22(12-10-21)31(4,5)6)34(29(37)28(24)36)14-8-13-33-15-17-39-18-16-33/h9-12,26,32,35H,7-8,13-18H2,1-6H3/b27-24+InChIKey
IUBUUBWUTMWQSX-SOYKGTTHSA-NSynonyms
(E)(2(4tertbutylphenyl)1(3(morpholin4ium4yl)propyl)45dioxopyrrolidin3ylidene)(5(ethoxycarbonyl)24dimethyl1Hpyrrol3yl)methanolate
(E)(2(4TERTBUTYLPHENYL)1(3MORPHOLIN4IUM4YLPROPYL)45DIOXOPYRROLIDIN3YLIDENE)(5ETHOXYCARBONYL24DIMETHYL1HPYRROL3YL)METHANOLATE
CCOC(=O)c1(nH)c(c(c1C)C(=C1C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCC(NH+)1CCOCC1)(O))C
CCOC(=O)C1=C(C(=C(N1)C)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=C(C=C4)C(C)(C)C)O)C
ETHYL4((2(4(TERTBUTYL)PHENYL)4HYDROXY1(3MORPHOLIN4YLPROPYL)5OXO(3PYRROLIN3YL))CARBONYL)35DIMETHYLPYRROLE2CARBOXYLATE
ETHYL4((E)(2(4TERTBUTYLPHENYL)1(3MORPHOLIN4YLPROPYL)45DIOXOPYRROLIDIN3YLIDENE)HYDROXYMETHYL)35DIMETHYL1HPYRROLE2CARBOXYLATE
InChI=1SC31H41N3O6c174030(38)2519(2)23(20(3)3225)27(35)2426(2191122(121021)31(45)6)34(29(37)28(24)36)1481333151739181633h912263235H781318H216H3b2724+
MFCD18244212
ZINC000102517832
ZINC000102517840
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