(2S)-2-[[2-(1-benzofuran-6-ylcarbonyl)-5,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbonylamino]-3-[3-[1-(methylsulfonylamino)ethyl]phenyl]propanoic acid

Systemtic Name: (2S)-2-[[2-(1-benzofuran-6-ylcarbonyl)-5,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbonylamino]-3-[3-[1-(methylsulfonylamino)ethyl]phenyl]propanoic acid Openeye Name: (2S)-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid CAS Name: (2S)-2-[[[2-[6-benzofuranyl(oxo)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl]-oxomethyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propanoic acid Traditional Name: (2S)-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[1-(methanesulfonamido)ethyl]phenyl]propionic acid Formula: C31H29Cl2N3O7S MolecularWeight: 658.54886

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC(=C1)CC(C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl)NS(=O)(=O)C

Isomeric SMILES

CC(C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl)NS(=O)(=O)C

InChI

InChI=1S/C31H29Cl2N3O7S/c1-17(35-44(2,41)42)20-5-3-4-18(12-20)13-25(31(39)40)34-29(37)27-24(32)14-22-16-36(10-8-23(22)28(27)33)30(38)21-7-6-19-9-11-43-26(19)15-21/h3-7,9,11-12,14-15,17,25,35H,8,10,13,16H2,1-2H3,(H,34,37)(H,39,40)/t17?,25-/m0/s1