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

Systemtic Name: 2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide Openeye Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide CAS Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide Traditional Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide Formula: C29H31N5O3 MolecularWeight: 497.58814

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NCC4=NC5=CC=CC=C5N4)N)C)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)NCC4=NC5=CC=CC=C5N4)N)C)O

InChI

InChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26?/m0/s1