3-[[3-fluoranyl-4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]carbonylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid

Systemtic Name: 3-[[3-fluoranyl-4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]phenyl]carbonylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid Openeye Name: 3-[[3-fluoro-4-[3-(pyrimidin-2-ylamino)-1-piperidyl]benzoyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid CAS Name: 3-[[[3-fluoro-4-[3-(2-pyrimidinylamino)-1-piperidinyl]phenyl]-oxomethyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid IUPAC Name: 3-[[3-fluoro-4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid Traditional Name: 3-[[3-fluoro-4-[3-(2-pyrimidylamino)piperidino]benzoyl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propionic acid Formula: C26H29FN6O6S MolecularWeight: 572.608463

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)C2=CC(=C(C=C2)N3CCCC(C3)NC4=NC=CC=N4)F)C(=O)O

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)C2=CC(=C(C=C2)N3CCCC(C3)NC4=NC=CC=N4)F)C(=O)O

InChI

InChI=1S/C26H29FN6O6S/c1-39-19-6-8-20(9-7-19)40(37,38)32-22(25(35)36)15-30-24(34)17-5-10-23(21(27)14-17)33-13-2-4-18(16-33)31-26-28-11-3-12-29-26/h3,5-12,14,18,22,32H,2,4,13,15-16H2,1H3,(H,30,34)(H,35,36)(H,28,29,31)