ethyl 2-[2,2-dimethyl-7-oxidanylidene-6-[(3-phenyl-2-sulfanyl-propanoyl)amino]azepan-1-yl]ethanoate

Systemtic Name: ethyl 2-[2,2-dimethyl-7-oxidanylidene-6-[(3-phenyl-2-sulfanyl-propanoyl)amino]azepan-1-yl]ethanoate Openeye Name: ethyl 2-[2,2-dimethyl-7-oxo-6-[(3-phenyl-2-sulfanyl-propanoyl)amino]azepan-1-yl]acetate CAS Name: 2-[6-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-2,2-dimethyl-7-oxo-1-azepanyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2,2-dimethyl-7-oxo-6-[(3-phenyl-2-sulfanylpropanoyl)amino]azepan-1-yl]acetate Traditional Name: 2-[7-keto-6-[(2-mercapto-3-phenyl-propanoyl)amino]-2,2-dimethyl-azepan-1-yl]acetic acid ethyl ester Formula: C21H30N2O4S MolecularWeight: 406.5389

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C(=O)C(CCCC1(C)C)NC(=O)C(CC2=CC=CC=C2)S

Isomeric SMILES

CCOC(=O)CN1C(=O)C(CCCC1(C)C)NC(=O)C(CC2=CC=CC=C2)S

InChI

InChI=1S/C21H30N2O4S/c1-4-27-18(24)14-23-20(26)16(11-8-12-21(23,2)3)22-19(25)17(28)13-15-9-6-5-7-10-15/h5-7,9-10,16-17,28H,4,8,11-14H2,1-3H3,(H,22,25)