(3S)-N-(2-adamantyl)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Systemtic Name: (3S)-N-(2-adamantyl)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Openeye Name: (3S)-N-(2-adamantyl)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide CAS Name: (3S)-N-(2-adamantyl)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name: (3S)-N-(2-adamantyl)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Traditional Name: (3S)-N-(2-adamantyl)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide Formula: C31H39N3O3 MolecularWeight: 501.65966

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC4C5CC6CC(C5)CC4C6)N)C)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NC4C5CC6CC(C5)CC4C6)N)C)O

InChI

InChI=1S/C31H39N3O3/c1-17-7-25(35)8-18(2)26(17)15-27(32)31(37)34-16-22-6-4-3-5-21(22)14-28(34)30(36)33-29-23-10-19-9-20(12-23)13-24(29)11-19/h3-8,19-20,23-24,27-29,35H,9-16,32H2,1-2H3,(H,33,36)/t19?,20?,23?,24?,27-,28-,29?/m0/s1