(2S)-2-[[2-(1-benzofuran-6-ylcarbonyl)-5,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbonylamino]-3-[[(cyanoamino)-pyrrolidin-1-yl-methylidene]amino]propanoic acid

Systemtic Name: (2S)-2-[[2-(1-benzofuran-6-ylcarbonyl)-5,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbonylamino]-3-[[(cyanoamino)-pyrrolidin-1-yl-methylidene]amino]propanoic acid Openeye Name: (2S)-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-yl-methylene]amino]propanoic acid CAS Name: (2S)-2-[[[2-[6-benzofuranyl(oxo)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl]-oxomethyl]amino]-3-[[(cyanoamino)-(1-pyrrolidinyl)methylidene]amino]propanoic acid IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid Traditional Name: (2S)-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidino-methylene]amino]propionic acid Formula: C28H26Cl2N6O5 MolecularWeight: 597.44924

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=NCC(C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl)NC#N

Isomeric SMILES

C1CCN(C1)C(=NC[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl)NC#N

InChI

InChI=1S/C28H26Cl2N6O5/c29-20-11-18-14-36(26(38)17-4-3-16-6-10-41-22(16)12-17)9-5-19(18)24(30)23(20)25(37)34-21(27(39)40)13-32-28(33-15-31)35-7-1-2-8-35/h3-4,6,10-12,21H,1-2,5,7-9,13-14H2,(H,32,33)(H,34,37)(H,39,40)/t21-/m0/s1