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

Systemtic Name: tert-butyl 3-[[(2S)-6-acetamido-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl 3-[[(1S)-5-acetamido-1-(phenylcarbamoyl)pentyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: 3-[[[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]amino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[(2S)-6-acetamido-1-anilino-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: 3-[[(1S)-5-acetamido-1-(phenylcarbamoyl)pentyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C29H38N4O5 MolecularWeight: 522.63582

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCCCC(C(=O)NC1=CC=CC=C1)NC(=O)C2CC3=CC=CC=C3CN2C(=O)OC(C)(C)C

Isomeric SMILES

CC(=O)NCCCC[C@@H](C(=O)NC1=CC=CC=C1)NC(=O)C2CC3=CC=CC=C3CN2C(=O)OC(C)(C)C

InChI

InChI=1S/C29H38N4O5/c1-20(34)30-17-11-10-16-24(26(35)31-23-14-6-5-7-15-23)32-27(36)25-18-21-12-8-9-13-22(21)19-33(25)28(37)38-29(2,3)4/h5-9,12-15,24-25H,10-11,16-19H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t24-,25?/m0/s1