[5-(azepan-1-ylmethyl)thiophen-2-yl] 2,3,3-trimethyl-2-(phenylmethoxycarbonylamino)butanoate

Systemtic Name: [5-(azepan-1-ylmethyl)thiophen-2-yl] 2,3,3-trimethyl-2-(phenylmethoxycarbonylamino)butanoate Openeye Name: [5-(azepan-1-ylmethyl)-2-thienyl] 2-(benzyloxycarbonylamino)-2,3,3-trimethyl-butanoate CAS Name: 2,3,3-trimethyl-2-(phenylmethoxycarbonylamino)butanoic acid [5-(1-azepanylmethyl)-2-thiophenyl] ester IUPAC Name: [5-(azepan-1-ylmethyl)thiophen-2-yl] 2,3,3-trimethyl-2-(phenylmethoxycarbonylamino)butanoate Traditional Name: 2-(benzyloxycarbonylamino)-2,3,3-trimethyl-butyric acid [5-(azepan-1-ylmethyl)-2-thienyl] ester Formula: C26H36N2O4S MolecularWeight: 472.64004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(C)(C(=O)OC1=CC=C(S1)CN2CCCCCC2)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C(C)(C(=O)OC1=CC=C(S1)CN2CCCCCC2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C26H36N2O4S/c1-25(2,3)26(4,27-24(30)31-19-20-12-8-7-9-13-20)23(29)32-22-15-14-21(33-22)18-28-16-10-5-6-11-17-28/h7-9,12-15H,5-6,10-11,16-19H2,1-4H3,(H,27,30)