2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]-N-[2,4-dimethyl-4-[[(2S)-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]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-[2,4-dimethyl-4-[[(2S)-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]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-[[(2S)-2-hydroxy-3-(1-naphthyloxy)propyl]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-[[(2S)-2-hydroxy-3-(1-naphthalenyloxy)propyl]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-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]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-[[(2S)-2-hydroxy-3-(1-naphthoxy)propyl]amino]-1,1,3-trimethyl-butyl]acetamide Formula: C43H45BF2N4O4S MolecularWeight: 762.714606

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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(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)CC(C)(C)NC[C@@H](COC5=CC=CC6=CC=CC=C65)O)(F)F

InChI

InChI=1S/C43H45BF2N4O4S/c1-42(2,47-26-35(51)27-54-39-12-7-10-31-9-5-6-11-37(31)39)29-43(3,4)49-41(52)28-53-36-21-15-30(16-22-36)14-17-32-18-19-33(48-32)25-34-20-23-38(50(34)44(45)46)40-13-8-24-55-40/h5-25,35,47,51H,26-29H2,1-4H3,(H,49,52)/b17-14+,33-25-/t35-/m0/s1