Inhibitor Bea409 (Q27095307)

INHIBITOR BEA409 (English)

N,N-[2,5-O-[di-4-thiophen-3-yl-benzyl]-glucaryl]-di-[valyl-amido-methane]

4 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₄₀H₅₀N₄O₈S₂

1 reference

INHIBITOR BEA409 (English)

4 October 2016

canonical SMILES

CC(C)C(C(=O)NC)NC(=O)C(C(C(C(C(=O)NC(C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=CSC=C2)O)O)OCC3=CC=C(C=C3)C4=CSC=C4

1 reference

INHIBITOR BEA409 (English)

4 October 2016

isomeric SMILES

CC(C)[C@H](C(=O)NC)NC(=O)[C@H]([C@@H]([C@H]([C@@H](C(=O)N[C@H](C(C)C)C(=O)NC)OCC1=CC=C(C=C1)C2=CSC=C2)O)O)OCC3=CC=C(C=C3)C4=CSC=C4

1 reference

INHIBITOR BEA409 (English)

InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33-,34-,35+,36+/m1/s1

4 October 2016

Identifiers

InChI

1 reference

INHIBITOR BEA409 (English)

AJZAPEZJWWQJHC-WVACUTTGSA-N

4 October 2016

InChIKey

1 reference

INHIBITOR BEA409 (English)

4 October 2016

1 reference

(2S,3R,4R,5S)-3,4-Dihydroxy-N,N'-bis[(2R)-3-methyl-1-(methylamino)-1-oxo-2-butanyl]-2,5-bis{[4-(3-thienyl)benzyl]oxy}hexanediamide (English)

4 October 2016

2 references

INHIBITOR BEA409 (English)