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)-3-naphthalen-1-yloxy-2-oxidanyl-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)-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]heptan-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-[5-[[(2S)-2-hydroxy-3-(1-naphthyloxy)propyl]amino]-1,1,5-trimethyl-hexyl]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-(1-naphthalenyloxy)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-naphthalen-1-yloxypropyl]amino]-2,6-dimethylheptan-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-[5-[[(2S)-2-hydroxy-3-(1-naphthoxy)propyl]amino]-1,1,5-trimethyl-hexyl]acetamide Formula: C45H49BF2N4O4S MolecularWeight: 790.767766

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=CC6=CC=CC=C65)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=CC6=CC=CC=C65)O)(F)F

InChI

InChI=1S/C45H49BF2N4O4S/c1-44(2,49-29-37(53)30-56-41-13-7-11-33-10-5-6-12-39(33)41)25-9-26-45(3,4)51-43(54)31-55-38-22-16-32(17-23-38)15-18-34-19-20-35(50-34)28-36-21-24-40(52(36)46(47)48)42-14-8-27-57-42/h5-8,10-24,27-28,37,49,53H,9,25-26,29-31H2,1-4H3,(H,51,54)/b18-15+,35-28-/t37-/m0/s1