2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[2,6-dimethyl-6-[[(2S)-2-oxidanyl-3-(2-prop-2-enylphenoxy)propyl]amino]heptan-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-[2,6-dimethyl-6-[[(2S)-2-oxidanyl-3-(2-prop-2-enylphenoxy)propyl]amino]heptan-2-yl]ethanamide Openeye Name: N-[5-[[(2S)-3-(2-allylphenoxy)-2-hydroxy-propyl]amino]-1,1,5-trimethyl-hexyl]-2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]acetamide CAS Name: 2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-yl-2-pyrrolyl)methylidene]-2-pyrrolyl]ethenyl]phenoxy]-N-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-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-[6-[[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]-2,6-dimethylheptan-2-yl]acetamide Traditional Name: N-[5-[[(2S)-3-(2-allylphenoxy)-2-hydroxy-propyl]amino]-1,1,5-trimethyl-hexyl]-2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]acetamide Formula: C44H51BF2N4O4S MolecularWeight: 780.772946

Click to see the large picture

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)CCCC(C)(C)NCC(COC5=CC=CC=C5CC=C)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)CCCC(C)(C)NC[C@@H](COC5=CC=CC=C5CC=C)O)(F)F

InChI

InChI=1S/C44H51BF2N4O4S/c1-6-11-33-12-7-8-13-40(33)55-30-37(52)29-48-43(2,3)25-10-26-44(4,5)50-42(53)31-54-38-22-16-32(17-23-38)15-18-34-19-20-35(49-34)28-36-21-24-39(51(36)45(46)47)41-14-9-27-56-41/h6-9,12-24,27-28,37,48,52H,1,10-11,25-26,29-31H2,2-5H3,(H,50,53)/b18-15+,35-28-/t37-/m0/s1