Vitas-M small molecule compound
(E)-{4,5-dioxo-2-[4-(propan-2-yl)phenyl]-1-(pyridinium-3-ylmethyl)pyrrolidin-3-ylidene}[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methanolate
Catalog ID
STK566744
SMILES COC(=O)c1[nH]c(c(c1C)/C(=C/1\C(=O)C(=O)N(C1c1ccc(cc1)C(C)C)Cc1ccc[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 C28H29N3O5 MW 487.56 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H29N3O5/c1-15(2)19-8-10-20(11-9-19)24-22(25(32)21-16(3)23(28(35)36-5)30-17(21)4)26(33)27(34)31(24)14-18-7-6-12-29-13-18/h6-13,15,24,30,32H,14H2,1-5H3/b25-22+InChIKey
YJDCMDDSTRZPCB-YYDJUVGSSA-NSynonyms
797015-87-3(E)(45dioxo2(4(propan2yl)phenyl)1(pyridinium3ylmethyl)pyrrolidin3ylidene)(5(methoxycarbonyl)24dimethyl1Hpyrrol3yl)methanolate
(E)(45DIOXO2(4PROPAN2YLPHENYL)1(PYRIDIN1IUM3YLMETHYL)PYRROLIDIN3YLIDENE)(5METHOXYCARBONYL24DIMETHYL1HPYRROL3YL)METHANOLATE
797015873
CC1=C(NC(=C1C(=C2C(N(C(=O)C2=O)CC3=C(NH+)=CC=C3)C4=CC=C(C=C4)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)Cc1ccc(nH+)c1)(O))C
InChI=1SC28H29N3O5c115(2)1981020(11919)2422(25(32)2116(3)23(28(35)365)3017(21)4)26(33)27(34)31(24)14187612291318h61315243032H14H215H3b2522+
METHYL4((4HYDROXY2(4ISOPROPYLPHENYL)5OXO1(3PYRIDINYLMETHYL)25DIHYDRO1HPYRROL3YL)CARBONYL)35DIMETHYL1HPYRROLE2CARBOXYLATE
METHYL4((E)(45DIOXO2(4PROPAN2YLPHENYL)1(PYRIDIN3YLMETHYL)PYRROLIDIN3YLIDENE)HYDROXYMETHYL)35DIMETHYL1HPYRROLE2CARBOXYLATE
MFCD18245088
ZINC000102543618
ZINC000102543625
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