(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]amino]adamantane-1-carboxylic acid

Systemtic Name: (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-pyridin-2-yl]amino]adamantane-1-carboxylic acid Openeye Name: (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridyl]amino]adamantane-1-carboxylic acid CAS Name: (3S,5R)-4-[[5-[(cyclohexylamino)-oxomethyl]-6-(propylthio)-2-pyridinyl]amino]-1-adamantanecarboxylic acid IUPAC Name: (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]amino]adamantane-1-carboxylic acid Traditional Name: (3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-(propylthio)-2-pyridyl]amino]adamantane-1-carboxylic acid Formula: C26H37N3O3S MolecularWeight: 471.65528

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=C(C=CC(=N1)NC2C3CC4CC2CC(C4)(C3)C(=O)O)C(=O)NC5CCCCC5

Isomeric SMILES

CCCSC1=C(C=CC(=N1)NC2[C@@H]3CC4C[C@H]2CC(C3)(C4)C(=O)O)C(=O)NC5CCCCC5

InChI

InChI=1S/C26H37N3O3S/c1-2-10-33-24-20(23(30)27-19-6-4-3-5-7-19)8-9-21(29-24)28-22-17-11-16-12-18(22)15-26(13-16,14-17)25(31)32/h8-9,16-19,22H,2-7,10-15H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t16?,17-,18+,22?,26?