tert-butyl 3-[[(2S)-6-acetamido-1-oxidanylidene-1-[(phenylmethyl)amino]hexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl 3-[[(2S)-6-acetamido-1-oxidanylidene-1-[(phenylmethyl)amino]hexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl 3-[[(1S)-5-acetamido-1-(benzylcarbamoyl)pentyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 3-[[[(2S)-6-acetamido-1-oxo-1-[(phenylmethyl)amino]hexan-2-yl]amino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[(2S)-6-acetamido-1-(benzylamino)-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 3-[[(1S)-5-acetamido-1-(benzylcarbamoyl)pentyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C30H40N4O5 MolecularWeight: 536.6624

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCCCC(C(=O)NCC1=CC=CC=C1)NC(=O)C2CC3=CC=CC=C3CN2C(=O)OC(C)(C)C

Isomeric SMILES

CC(=O)NCCCC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C2CC3=CC=CC=C3CN2C(=O)OC(C)(C)C

InChI

InChI=1S/C30H40N4O5/c1-21(35)31-17-11-10-16-25(27(36)32-19-22-12-6-5-7-13-22)33-28(37)26-18-23-14-8-9-15-24(23)20-34(26)29(38)39-30(2,3)4/h5-9,12-15,25-26H,10-11,16-20H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26?/m0/s1