Vitas-M small molecule compound

3,3'-methanediylbis{6-[({3-[(2,2-dimethylpropanoyl)amino]phenyl}carbonyl)amino]benzoic acid}

Catalog ID
STK223572
SMILES O=C(C(C)(C)C)Nc1cccc(c1)C(=O)Nc1ccc(cc1C(=O)O)Cc1ccc(c(c1)C(=O)O)NC(=O)c1cccc(c1)NC(=O)C(C)(C)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 C39H40N4O8 MW 692.77 g/mol Purity >90% as per NMR
InChI
InChI=1S/C39H40N4O8/c1-38(2,3)36(50)40-26-11-7-9-24(20-26)32(44)42-30-15-13-22(18-28(30)34(46)47)17-23-14-16-31(29(19-23)35(48)49)43-33(45)25-10-8-12-27(21-25)41-37(51)39(4,5)6/h7-16,18-21H,17H2,1-6H3,(H,40,50)(H,41,51)(H,42,44)(H,43,45)(H,46,47)(H,48,49)
InChIKey
UBLWTAYBSLHUQQ-UHFFFAOYSA-N
Synonyms

33methanediylbis(6(((3((22dimethylpropanoyl)amino)phenyl)carbonyl)amino)benzoicacid)
5((3CARBOXY4((3(22DIMETHYLPROPANOYLAMINO)BENZOYL)AMINO)PHENYL)METHYL)2((3(22DIMETHYLPROPANOYLAMINO)BENZOYL)AMINO)BENZOICACID
CC(C)(C)C(=O)NC1=CC=CC(=C1)C(=O)NC2=C(C=C(C=C2)CC3=CC(=C(C=C3)NC(=O)C4=CC(=CC=C4)NC(=O)C(C)(C)C)C(=O)O)C(=O)O
InChI=1SC39H40N4O8c138(23)36(50)4026117924(2026)32(44)4230151322(1828(30)34(46)47)1723141631(29(1923)35(48)49)4333(45)251081227(2125)4137(51)39(45)6h7161821H17H216H3(H4050)(H4151)(H4244)(H4345)(H4647)(H4849)
MFCD01468860
ZINC000150440108
ZINC150440108

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.