(3S)-2-[2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3S)-2-[2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C27H28N2O4 MolecularWeight: 444.52222

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=C(CC2C(=O)O)C=CC(=C3)C4=CC=CC=C4)N)C)O

Isomeric SMILES

CC1=CC(=CC(=C1CC(C(=O)N2CC3=C(C[C@H]2C(=O)O)C=CC(=C3)C4=CC=CC=C4)N)C)O

InChI

InChI=1S/C27H28N2O4/c1-16-10-22(30)11-17(2)23(16)14-24(28)26(31)29-15-21-12-19(18-6-4-3-5-7-18)8-9-20(21)13-25(29)27(32)33/h3-12,24-25,30H,13-15,28H2,1-2H3,(H,32,33)/t24?,25-/m0/s1