[2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]propanoic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]propionic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C22H34N2O5S MolecularWeight: 438.58076

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=O)COC(=O)CCC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CC(C)CCNC(=O)COC(=O)CCC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C22H34N2O5S/c1-18(2)13-14-23-21(25)17-29-22(26)12-9-19-7-10-20(11-8-19)30(27,28)24-15-5-3-4-6-16-24/h7-8,10-11,18H,3-6,9,12-17H2,1-2H3,(H,23,25)