6-[2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanoylamino]-N-[3-[[(2S)-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propyl]hexanamide

Systemtic Name: 6-[2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanoylamino]-N-[3-[[(2S)-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propyl]hexanamide Openeye Name: 6-[[2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]acetyl]amino]-N-[3-[[(2S)-2-hydroxy-3-(1-naphthyloxy)propyl]amino]propyl]hexanamide CAS Name: 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-yl-2-pyrrolyl)methylidene]-2-pyrrolyl]ethenyl]phenoxy]-1-oxoethyl]amino]-N-[3-[[(2S)-2-hydroxy-3-(1-naphthalenyloxy)propyl]amino]propyl]hexanamide IUPAC Name: 6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[3-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]propyl]hexanamide Traditional Name: 6-[[2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]acetyl]amino]-N-[3-[[(2S)-2-hydroxy-3-(1-naphthoxy)propyl]amino]propyl]hexanamide Formula: C45H48BF2N5O5S MolecularWeight: 819.765926

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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)NCCCCCC(=O)NCCCNCC(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)NCCCCCC(=O)NCCCNC[C@@H](COC5=CC=CC6=CC=CC=C65)O)(F)F

InChI

InChI=1S/C45H48BF2N5O5S/c47-46(48)53-37(21-24-41(53)43-13-7-28-59-43)29-36-20-19-35(52-36)18-15-33-16-22-39(23-17-33)57-32-45(56)51-26-5-1-2-14-44(55)50-27-8-25-49-30-38(54)31-58-42-12-6-10-34-9-3-4-11-40(34)42/h3-4,6-7,9-13,15-24,28-29,38,49,54H,1-2,5,8,14,25-27,30-32H2,(H,50,55)(H,51,56)/b18-15+,36-29-/t38-/m0/s1