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

Systemtic Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-phenyl-butanoic acid Openeye Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-phenyl-butanoic acid CAS Name: 2-[[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-phenylbutanoic acid IUPAC Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-phenylbutanoic acid Traditional Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-phenyl-butyric acid Formula: C28H30N2O7S MolecularWeight: 538.612

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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(CCC4=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(CCC4=CC=CC=C4)C(=O)O)OC

InChI

InChI=1S/C28H30N2O7S/c1-36-25-15-13-22(17-26(25)37-2)38(34,35)30-18-21-11-7-6-10-20(21)16-24(30)27(31)29-23(28(32)33)14-12-19-8-4-3-5-9-19/h3-11,13,15,17,23-24H,12,14,16,18H2,1-2H3,(H,29,31)(H,32,33)/t23?,24-/m0/s1