2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-phenyl-propanoic acid Openeye Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propanoic acid CAS Name: 2-[[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid Traditional Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenyl-propionic acid Formula: C27H28N2O7S MolecularWeight: 524.58542

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CC4=CC=CC=C4)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NC(CC4=CC=CC=C4)C(=O)O)OC

InChI

InChI=1S/C27H28N2O7S/c1-35-24-13-12-21(16-25(24)36-2)37(33,34)29-17-20-11-7-6-10-19(20)15-23(29)26(30)28-22(27(31)32)14-18-8-4-3-5-9-18/h3-13,16,22-23H,14-15,17H2,1-2H3,(H,28,30)(H,31,32)/t22?,23-/m0/s1