Vitas-M small molecule compound
(E)-{2-(3-bromophenyl)-1-[3-(1H-imidazol-3-ium-1-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene}[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methanolate
Catalog ID
STL047138
SMILES COC(=O)c1[nH]c(c(c1C)/C(=C/1\C(=O)C(=O)N(C1c1cccc(c1)Br)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 C25H25BrN4O5 MW 541.40 g/mol Purity >90% as per NMR
InChI
InChI=1S/C25H25BrN4O5/c1-14-18(15(2)28-20(14)25(34)35-3)22(31)19-21(16-6-4-7-17(26)12-16)30(24(33)23(19)32)10-5-9-29-11-8-27-13-29/h4,6-8,11-13,21,28,31H,5,9-10H2,1-3H3/b22-19+InChIKey
KTQLDRCVWSBBEP-ZBJSNUHESA-NSynonyms
847163-06-8(E)(2(3bromophenyl)1(3(1Himidazol3ium1yl)propyl)45dioxopyrrolidin3ylidene)(5(methoxycarbonyl)24dimethyl1Hpyrrol3yl)methanolate
847163068
CC1=C(NC(=C1C(=C2C(N(C(=O)C2=O)CCCN3C=CN=C3)C4=CC(=CC=C4)Br)O)C)C(=O)OC
COC(=O)c1(nH)c(c(c1C)C(=C1C(=O)C(=O)N(C1c1cccc(c1)Br)CCCn1cc(nH+)c1)(O))C
InChI=1SC25H25BrN4O5c11418(15(2)2820(14)25(34)353)22(31)1921(1664717(26)1216)30(24(33)23(19)32)105929118271329h4681113212831H5910H213H3b2219+
METHYL4((2(3BROMOPHENYL)4HYDROXY1(3IMIDAZOLYLPROPYL)5OXO(3PYRROLIN3YL))CARBONYL)35DIMETHYLPYRROLE2CARBOXYLATE
METHYL4((E)(2(3BROMOPHENYL)1(3IMIDAZOL1YLPROPYL)45DIOXOPYRROLIDIN3YLIDENE)HYDROXYMETHYL)35DIMETHYL1HPYRROLE2CARBOXYLATE
MFCD18249002
ZINC000102882504
ZINC000102882507
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