Vitas-M small molecule compound
(E)-{2-(4-tert-butylphenyl)-1-[2-(morpholin-4-ium-4-yl)ethyl]-4,5-dioxopyrrolidin-3-ylidene}[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methanolate
Catalog ID
STK561876
SMILES COC(=O)c1[nH]c(c(c1C)/C(=C/1\C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CC[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 C29H37N3O6 MW 523.63 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H37N3O6/c1-17-21(18(2)30-23(17)28(36)37-6)25(33)22-24(19-7-9-20(10-8-19)29(3,4)5)32(27(35)26(22)34)12-11-31-13-15-38-16-14-31/h7-10,24,30,33H,11-16H2,1-6H3/b25-22+InChIKey
DOALKFGSBAJXHG-YYDJUVGSSA-NSynonyms
638135-00-9(E)(2(4tertbutylphenyl)1(2(morpholin4ium4yl)ethyl)45dioxopyrrolidin3ylidene)(5(methoxycarbonyl)24dimethyl1Hpyrrol3yl)methanolate
(E)(2(4TERTBUTYLPHENYL)1(2MORPHOLIN4IUM4YLETHYL)45DIOXOPYRROLIDIN3YLIDENE)(5METHOXYCARBONYL24DIMETHYL1HPYRROL3YL)METHANOLATE
638135009
CC1=C(NC(=C1C(=C2C(N(C(=O)C2=O)CC(NH+)3CCOCC3)C4=CC=C(C=C4)C(C)(C)C)(O))C)C(=O)OC
COC(=O)c1(nH)c(c(c1C)C(=C1C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CC(NH+)1CCOCC1)(O))C
InChI=1SC29H37N3O6c11721(18(2)3023(17)28(36)376)25(33)2224(197920(10819)29(34)5)32(27(35)26(22)34)121131131538161431h710243033H1116H216H3b2522+
METHYL4((2(4(TERTBUTYL)PHENYL)4HYDROXY1(2MORPHOLIN4YLETHYL)5OXO(3PYRROLIN3YL))CARBONYL)35DIMETHYLPYRROLE2CARBOXYLATE
METHYL4((E)(2(4TERTBUTYLPHENYL)1(2MORPHOLIN4YLETHYL)45DIOXOPYRROLIDIN3YLIDENE)HYDROXYMETHYL)35DIMETHYL1HPYRROLE2CARBOXYLATE
MFCD18243916
ZINC000102507803
ZINC000102507810
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