(3S)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-pyridin-2-yl]pyrrolidine-3-carboxylic acid

Systemtic Name: (3S)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-pyridin-2-yl]pyrrolidine-3-carboxylic acid Openeye Name: (3S)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridyl]pyrrolidine-3-carboxylic acid CAS Name: (3S)-1-[5-[(2-adamantylamino)-oxomethyl]-6-(ethylthio)-2-pyridinyl]-3-pyrrolidinecarboxylic acid IUPAC Name: (3S)-1-[5-(2-adamantylcarbamoyl)-6-ethylsulfanylpyridin-2-yl]pyrrolidine-3-carboxylic acid Traditional Name: (3S)-1-[5-(2-adamantylcarbamoyl)-6-(ethylthio)-2-pyridyl]pyrrolidine-3-carboxylic acid Formula: C23H31N3O3S MolecularWeight: 429.57554

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=C(C=CC(=N1)N2CCC(C2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5

Isomeric SMILES

CCSC1=C(C=CC(=N1)N2CC[C@@H](C2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C23H31N3O3S/c1-2-30-22-18(3-4-19(24-22)26-6-5-15(12-26)23(28)29)21(27)25-20-16-8-13-7-14(10-16)11-17(20)9-13/h3-4,13-17,20H,2,5-12H2,1H3,(H,25,27)(H,28,29)/t13?,14?,15-,16?,17?,20?/m0/s1