3-(3-methylphenyl)-3-[[1-(phenylmethyl)sulfonyl-3-pyridin-3-ylcarbonyl-1,3-diazinan-2-yl]carbonylamino]propanoic acid

Systemtic Name: 3-(3-methylphenyl)-3-[[1-(phenylmethyl)sulfonyl-3-pyridin-3-ylcarbonyl-1,3-diazinan-2-yl]carbonylamino]propanoic acid Openeye Name: 3-[[1-benzylsulfonyl-3-(pyridine-3-carbonyl)hexahydropyrimidine-2-carbonyl]amino]-3-(m-tolyl)propanoic acid CAS Name: 3-(3-methylphenyl)-3-[[oxo-[1-[oxo(3-pyridinyl)methyl]-3-(phenylmethyl)sulfonyl-1,3-diazinan-2-yl]methyl]amino]propanoic acid IUPAC Name: 3-[[1-benzylsulfonyl-3-(pyridine-3-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid Traditional Name: 3-[(1-benzylsulfonyl-3-nicotinoyl-hexahydropyrimidine-2-carbonyl)amino]-3-(m-tolyl)propionic acid Formula: C28H30N4O6S MolecularWeight: 550.626

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C(CC(=O)O)NC(=O)C2N(CCCN2S(=O)(=O)CC3=CC=CC=C3)C(=O)C4=CN=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)C(CC(=O)O)NC(=O)C2N(CCCN2S(=O)(=O)CC3=CC=CC=C3)C(=O)C4=CN=CC=C4

InChI

InChI=1S/C28H30N4O6S/c1-20-8-5-11-22(16-20)24(17-25(33)34)30-26(35)27-31(28(36)23-12-6-13-29-18-23)14-7-15-32(27)39(37,38)19-21-9-3-2-4-10-21/h2-6,8-13,16,18,24,27H,7,14-15,17,19H2,1H3,(H,30,35)(H,33,34)