4-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-3-ylmethyl)amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-3-ylmethyl)amino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[2-(azepan-1-ylsulfonyl)ethyl-(3-pyridylmethyl)amino]-4-oxo-butanoic acid CAS Name: 4-[2-(1-azepanylsulfonyl)ethyl-(3-pyridinylmethyl)amino]-4-oxobutanoic acid IUPAC Name: 4-[2-(azepan-1-ylsulfonyl)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid Traditional Name: 4-[2-(azepan-1-ylsulfonyl)ethyl-(3-pyridylmethyl)amino]-4-keto-butyric acid Formula: C18H27N3O5S MolecularWeight: 397.48908

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)CCN(CC2=CN=CC=C2)C(=O)CCC(=O)O

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)CCN(CC2=CN=CC=C2)C(=O)CCC(=O)O

InChI

InChI=1S/C18H27N3O5S/c22-17(7-8-18(23)24)20(15-16-6-5-9-19-14-16)12-13-27(25,26)21-10-3-1-2-4-11-21/h5-6,9,14H,1-4,7-8,10-13,15H2,(H,23,24)