tert-butyl (1R,6R)-5-[2-[9-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methyl-amino]nonylsulfanyl]ethanoyl]-9-azabicyclo[4.2.1]non-4-ene-9-carboxylate

Systemtic Name: tert-butyl (1R,6R)-5-[2-[9-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methyl-amino]nonylsulfanyl]ethanoyl]-9-azabicyclo[4.2.1]non-4-ene-9-carboxylate Openeye Name: tert-butyl (1R,6R)-5-[2-[9-[[5-(dimethylamino)-1-naphthyl]sulfonyl-methyl-amino]nonylsulfanyl]acetyl]-9-azabicyclo[4.2.1]non-4-ene-9-carboxylate CAS Name: (1R,6R)-5-[2-[9-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl-methylamino]nonylthio]-1-oxoethyl]-9-azabicyclo[4.2.1]non-4-ene-9-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (1R,6R)-5-[2-[9-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]nonylsulfanyl]acetyl]-9-azabicyclo[4.2.1]non-4-ene-9-carboxylate Traditional Name: (1R,6R)-5-[2-[9-[methyl(naphthionyl)amino]nonylthio]acetyl]-9-azabicyclo[4.2.1]non-4-ene-9-carboxylic acid tert-butyl ester Formula: C37H55N3O5S2 MolecularWeight: 685.9797

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1C2CCC=C(C1CC2)C(=O)CSCCCCCCCCCN(C)S(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C

Isomeric SMILES

CC(C)(C)OC(=O)N1[C@@H]2CCC=C([C@H]1CC2)C(=O)CSCCCCCCCCCN(C)S(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C

InChI

InChI=1S/C37H55N3O5S2/c1-37(2,3)45-36(42)40-28-17-14-20-31(33(40)24-23-28)34(41)27-46-26-13-11-9-7-8-10-12-25-39(6)47(43,44)35-22-16-18-29-30(35)19-15-21-32(29)38(4)5/h15-16,18-22,28,33H,7-14,17,23-27H2,1-6H3/t28-,33-/m1/s1