tert-butyl (3S)-3-[(2S)-2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidin-1-yl]carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (3S)-3-[(2S)-2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidin-1-yl]carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (3S)-3-[(2S)-2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-3-[[(2S)-2-[(1,3-benzodioxol-5-ylamino)-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-3-[(2S)-2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-3-[(2S)-2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C27H31N3O6 MolecularWeight: 493.55154

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC2=CC=CC=C2CC1C(=O)N3CCCC3C(=O)NC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N3CCC[C@H]3C(=O)NC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H31N3O6/c1-27(2,3)36-26(33)30-15-18-8-5-4-7-17(18)13-21(30)25(32)29-12-6-9-20(29)24(31)28-19-10-11-22-23(14-19)35-16-34-22/h4-5,7-8,10-11,14,20-21H,6,9,12-13,15-16H2,1-3H3,(H,28,31)/t20-,21-/m0/s1