(2S)-2-[[2-(1-benzofuran-6-ylcarbonyl)-5,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbonylamino]-3-[[(cyanoamino)-[(3R)-3-oxidanylpiperidin-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)-[(3R)-3-oxidanylpiperidin-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)-[(3R)-3-hydroxy-1-piperidyl]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)-[(3R)-3-hydroxy-1-piperidinyl]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)-[(3R)-3-hydroxypiperidin-1-yl]methylidene]amino]propanoic acid Traditional Name: (2S)-2-[[2-(benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R)-3-hydroxypiperidino]methylene]amino]propionic acid Formula: C29H28Cl2N6O6 MolecularWeight: 627.47522

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(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)O

Isomeric SMILES

C1C[C@H](CN(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)O

InChI

InChI=1S/C29H28Cl2N6O6/c30-21-10-18-13-36(27(40)17-4-3-16-6-9-43-23(16)11-17)8-5-20(18)25(31)24(21)26(39)35-22(28(41)42)12-33-29(34-15-32)37-7-1-2-19(38)14-37/h3-4,6,9-11,19,22,38H,1-2,5,7-8,12-14H2,(H,33,34)(H,35,39)(H,41,42)/t19-,22+/m1/s1