2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[4-[[(2R)-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]amino]-2,4-dimethyl-pentan-2-yl]ethanamide

Systemtic Name: 2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[4-[[(2R)-2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]amino]-2,4-dimethyl-pentan-2-yl]ethanamide Openeye Name: 2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]-N-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]-1,1,3-trimethyl-butyl]acetamide CAS Name: 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-yl-2-pyrrolyl)methylidene]-2-pyrrolyl]ethenyl]phenoxy]-N-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]-2,4-dimethylpentan-2-yl]acetamide IUPAC Name: 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[4-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]-2,4-dimethylpentan-2-yl]acetamide Traditional Name: 2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]-N-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]-1,1,3-trimethyl-butyl]acetamide Formula: C38H41BF2N4O5S MolecularWeight: 714.628746

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Descriptors Computed from Structure

Canonical SMILES:

B(N1C(=CC=C1C2=CC=CS2)C=C3C=CC(=N3)C=CC4=CC=C(C=C4)OCC(=O)NC(C)(C)CC(C)(C)NCC(C5=CC(=C(C=C5)O)O)O)(F)F

Isomeric SMILES

B(N1C(=CC=C1C2=CC=CS2)/C=C\3/C=CC(=N3)/C=C/C4=CC=C(C=C4)OCC(=O)NC(C)(C)CC(C)(C)NC[C@@H](C5=CC(=C(C=C5)O)O)O)(F)F

InChI

InChI=1S/C38H41BF2N4O5S/c1-37(2,42-22-34(48)26-10-18-32(46)33(47)20-26)24-38(3,4)44-36(49)23-50-30-15-8-25(9-16-30)7-11-27-12-13-28(43-27)21-29-14-17-31(45(29)39(40)41)35-6-5-19-51-35/h5-21,34,42,46-48H,22-24H2,1-4H3,(H,44,49)/b11-7+,28-21-/t34-/m0/s1