2-[[3-fluoranyl-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]carbonylamino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

Systemtic Name: 2-[[3-fluoranyl-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]phenyl]carbonylamino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid Openeye Name: 2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid CAS Name: 2-[[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1-piperazinyl]phenyl]-oxomethyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid IUPAC Name: 2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid Traditional Name: 2-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazino]benzoyl]amino]-3-(mesitylsulfonylamino)propionic acid Formula: C27H35FN6O5S MolecularWeight: 574.667403

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)NCC(C(=O)O)NC(=O)C2=CC(=C(C=C2)N3CCN(CC3)C4=NCCCN4)F)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)NCC(C(=O)O)NC(=O)C2=CC(=C(C=C2)N3CCN(CC3)C4=NCCCN4)F)C

InChI

InChI=1S/C27H35FN6O5S/c1-17-13-18(2)24(19(3)14-17)40(38,39)31-16-22(26(36)37)32-25(35)20-5-6-23(21(28)15-20)33-9-11-34(12-10-33)27-29-7-4-8-30-27/h5-6,13-15,22,31H,4,7-12,16H2,1-3H3,(H,29,30)(H,32,35)(H,36,37)