tert-butyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-oxidanyl-2-(phenylmethoxycarbonylamino)propanoate

Systemtic Name: tert-butyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-oxidanyl-2-(phenylmethoxycarbonylamino)propanoate Openeye Name: tert-butyl 3-[5-(azepan-1-ylmethyl)-2-thienyl]-2-(benzyloxycarbonylamino)-3-hydroxy-propanoate CAS Name: 3-[5-(1-azepanylmethyl)-2-thiophenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate Traditional Name: 3-[5-(azepan-1-ylmethyl)-2-thienyl]-2-(benzyloxycarbonylamino)-3-hydroxy-propionic acid tert-butyl ester Formula: C26H36N2O5S MolecularWeight: 488.63944

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(C(C1=CC=C(S1)CN2CCCCCC2)O)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)C(C(C1=CC=C(S1)CN2CCCCCC2)O)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C26H36N2O5S/c1-26(2,3)33-24(30)22(27-25(31)32-18-19-11-7-6-8-12-19)23(29)21-14-13-20(34-21)17-28-15-9-4-5-10-16-28/h6-8,11-14,22-23,29H,4-5,9-10,15-18H2,1-3H3,(H,27,31)