tert-butyl (3S)-3-[[1-(2-ethoxy-2-oxidanylidene-ethyl)benzimidazol-2-yl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (3S)-3-[[1-(2-ethoxy-2-oxidanylidene-ethyl)benzimidazol-2-yl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (3S)-3-[[1-(2-ethoxy-2-oxo-ethyl)benzimidazol-2-yl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-3-[[[1-(2-ethoxy-2-oxoethyl)-2-benzimidazolyl]methylamino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-3-[[1-(2-ethoxy-2-oxoethyl)benzimidazol-2-yl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-3-[[1-(2-ethoxy-2-keto-ethyl)benzimidazol-2-yl]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C27H32N4O5 MolecularWeight: 492.56678

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C2=CC=CC=C2N=C1CNC(=O)C3CC4=CC=CC=C4CN3C(=O)OC(C)(C)C

Isomeric SMILES

CCOC(=O)CN1C2=CC=CC=C2N=C1CNC(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)OC(C)(C)C

InChI

InChI=1S/C27H32N4O5/c1-5-35-24(32)17-30-21-13-9-8-12-20(21)29-23(30)15-28-25(33)22-14-18-10-6-7-11-19(18)16-31(22)26(34)36-27(2,3)4/h6-13,22H,5,14-17H2,1-4H3,(H,28,33)/t22-/m0/s1