(2S,3S)-1-(4-methoxyphenyl)sulfonyl-3-[(phenylmethyl)sulfonylamino]azocane-2-carboxylic acid

Systemtic Name: (2S,3S)-1-(4-methoxyphenyl)sulfonyl-3-[(phenylmethyl)sulfonylamino]azocane-2-carboxylic acid Openeye Name: (2S,3S)-3-(benzylsulfonylamino)-1-(4-methoxyphenyl)sulfonyl-azocane-2-carboxylic acid CAS Name: (2S,3S)-1-(4-methoxyphenyl)sulfonyl-3-[(phenylmethyl)sulfonylamino]-2-azocanecarboxylic acid IUPAC Name: (2S,3S)-3-(benzylsulfonylamino)-1-(4-methoxyphenyl)sulfonylazocane-2-carboxylic acid Traditional Name: (2S,3S)-3-(benzylsulfonylamino)-1-(4-methoxyphenyl)sulfonyl-azocane-2-carboxylic acid Formula: C22H28N2O7S2 MolecularWeight: 496.59692

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC(C2C(=O)O)NS(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCCCC[C@@H]([C@H]2C(=O)O)NS(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C22H28N2O7S2/c1-31-18-11-13-19(14-12-18)33(29,30)24-15-7-3-6-10-20(21(24)22(25)26)23-32(27,28)16-17-8-4-2-5-9-17/h2,4-5,8-9,11-14,20-21,23H,3,6-7,10,15-16H2,1H3,(H,25,26)/t20-,21-/m0/s1