(2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanyl-pyrrolidin-1-ium-2-carboxamide

Systemtic Name: (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanyl-pyrrolidin-1-ium-2-carboxamide Openeye Name: (2S,4R)-1-(2-adamantyl)-N-(benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanyl-pyrrolidin-1-ium-2-carboxamide CAS Name: (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(2-pyrimidinylthio)-2-pyrrolidin-1-iumcarboxamide IUPAC Name: (2S,4R)-1-(2-adamantyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-pyrimidin-2-ylsulfanylpyrrolidin-1-ium-2-carboxamide Traditional Name: (2S,4R)-1-(2-adamantyl)-N-(benzothiophen-2-ylmethyl)-N-methyl-4-(2-pyrimidylthio)pyrrolidin-1-ium-2-carboxamide Formula: C29H35N4OS2+ MolecularWeight: 519.7444

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC2=CC=CC=C2S1)C(=O)C3CC(C[NH+]3C4C5CC6CC(C5)CC4C6)SC7=NC=CC=N7

Isomeric SMILES

CN(CC1=CC2=CC=CC=C2S1)C(=O)[C@@H]3C[C@H](C[NH+]3C4C5CC6CC(C5)CC4C6)SC7=NC=CC=N7

InChI

InChI=1S/C29H34N4OS2/c1-32(16-23-14-20-5-2-3-6-26(20)35-23)28(34)25-15-24(36-29-30-7-4-8-31-29)17-33(25)27-21-10-18-9-19(12-21)13-22(27)11-18/h2-8,14,18-19,21-22,24-25,27H,9-13,15-17H2,1H3/p+1/t18?,19?,21?,22?,24-,25+,27?/m1/s1