3-[4-[[2-(1-benzofuran-2-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-oxidanylidene-azepan-1-yl]sulfonylbenzoic acid

Systemtic Name: 3-[4-[[2-(1-benzofuran-2-ylcarbonylamino)-4-methyl-pentanoyl]amino]-3-oxidanylidene-azepan-1-yl]sulfonylbenzoic acid Openeye Name: 3-[4-[[2-(benzofuran-2-carbonylamino)-4-methyl-pentanoyl]amino]-3-oxo-azepan-1-yl]sulfonylbenzoic acid CAS Name: 3-[[4-[[2-[[2-benzofuranyl(oxo)methyl]amino]-4-methyl-1-oxopentyl]amino]-3-oxo-1-azepanyl]sulfonyl]benzoic acid IUPAC Name: 3-[4-[[2-(1-benzofuran-2-carbonylamino)-4-methylpentanoyl]amino]-3-oxoazepan-1-yl]sulfonylbenzoic acid Traditional Name: 3-[4-[[2-(benzofuran-2-carbonylamino)-4-methyl-pentanoyl]amino]-3-keto-azepan-1-yl]sulfonylbenzoic acid Formula: C28H31N3O8S MolecularWeight: 569.62604

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC1CCCN(CC1=O)S(=O)(=O)C2=CC=CC(=C2)C(=O)O)NC(=O)C3=CC4=CC=CC=C4O3

Isomeric SMILES

CC(C)CC(C(=O)NC1CCCN(CC1=O)S(=O)(=O)C2=CC=CC(=C2)C(=O)O)NC(=O)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C28H31N3O8S/c1-17(2)13-22(30-27(34)25-15-18-7-3-4-11-24(18)39-25)26(33)29-21-10-6-12-31(16-23(21)32)40(37,38)20-9-5-8-19(14-20)28(35)36/h3-5,7-9,11,14-15,17,21-22H,6,10,12-13,16H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)