ethyl 2-[2-azanyl-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: ethyl 2-[2-azanyl-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: ethyl 2-[2-amino-4-[2-(benzyloxycarbonylamino)ethylsulfanyl]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: 2-[2-amino-1-oxo-4-[2-(phenylmethoxycarbonylamino)ethylthio]butyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[2-amino-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: 2-[2-amino-4-[2-(benzyloxycarbonylamino)ethylthio]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid ethyl ester Formula: C26H33N3O5S MolecularWeight: 499.62232

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C(CCSCCNC(=O)OCC3=CC=CC=C3)N

Isomeric SMILES

CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C(CCSCCNC(=O)OCC3=CC=CC=C3)N

InChI

InChI=1S/C26H33N3O5S/c1-2-33-25(31)23-16-20-10-6-7-11-21(20)17-29(23)24(30)22(27)12-14-35-15-13-28-26(32)34-18-19-8-4-3-5-9-19/h3-11,22-23H,2,12-18,27H2,1H3,(H,28,32)