3-(2,3-dihydro-1H-indol-3-yl)-2-[[6-[2-[1-(dimethylamino)ethyl]-3-(dimethylcarbamoyl)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]propanoic acid

Systemtic Name: 3-(2,3-dihydro-1H-indol-3-yl)-2-[[6-[2-[1-(dimethylamino)ethyl]-3-(dimethylcarbamoyl)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]propanoic acid Openeye Name: 2-[[6-[2-[1-(dimethylamino)ethyl]-3-(dimethylcarbamoyl)phenoxy]-2-methylsulfanyl-5-nitro-pyrimidin-4-yl]amino]-3-indolin-3-yl-propanoic acid CAS Name: 3-(2,3-dihydro-1H-indol-3-yl)-2-[[6-[2-[1-(dimethylamino)ethyl]-3-[dimethylamino(oxo)methyl]phenoxy]-2-(methylthio)-5-nitro-4-pyrimidinyl]amino]propanoic acid IUPAC Name: 3-(2,3-dihydro-1H-indol-3-yl)-2-[[6-[2-[1-(dimethylamino)ethyl]-3-(dimethylcarbamoyl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]propanoic acid Traditional Name: 2-[[6-[2-[1-(dimethylamino)ethyl]-3-(dimethylcarbamoyl)phenoxy]-2-(methylthio)-5-nitro-pyrimidin-4-yl]amino]-3-indolin-3-yl-propionic acid Formula: C29H35N7O6S MolecularWeight: 609.6965

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=C(C=CC=C1OC2=NC(=NC(=C2[N+](=O)[O-])NC(CC3CNC4=CC=CC=C34)C(=O)O)SC)C(=O)N(C)C)N(C)C

Isomeric SMILES

CC(C1=C(C=CC=C1OC2=NC(=NC(=C2[N+](=O)[O-])NC(CC3CNC4=CC=CC=C34)C(=O)O)SC)C(=O)N(C)C)N(C)C

InChI

InChI=1S/C29H35N7O6S/c1-16(34(2)3)23-19(27(37)35(4)5)11-9-13-22(23)42-26-24(36(40)41)25(32-29(33-26)43-6)31-21(28(38)39)14-17-15-30-20-12-8-7-10-18(17)20/h7-13,16-17,21,30H,14-15H2,1-6H3,(H,38,39)(H,31,32,33)