2-azanyl-3-(1-benzofuran-2-ylcarbonyl)-4-methyl-3-oxidanyl-2-(pentanoylamino)azepane-1-carboxylic acid

Systemtic Name: 2-azanyl-3-(1-benzofuran-2-ylcarbonyl)-4-methyl-3-oxidanyl-2-(pentanoylamino)azepane-1-carboxylic acid Openeye Name: 2-amino-3-(benzofuran-2-carbonyl)-3-hydroxy-4-methyl-2-(pentanoylamino)azepane-1-carboxylic acid CAS Name: 2-amino-3-[2-benzofuranyl(oxo)methyl]-3-hydroxy-4-methyl-2-(1-oxopentylamino)-1-azepanecarboxylic acid IUPAC Name: 2-amino-3-(1-benzofuran-2-carbonyl)-3-hydroxy-4-methyl-2-(pentanoylamino)azepane-1-carboxylic acid Traditional Name: 2-amino-3-(benzofuran-2-carbonyl)-3-hydroxy-4-methyl-2-(valerylamino)azepane-1-carboxylic acid Formula: C22H29N3O6 MolecularWeight: 431.48216

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1(C(C(CCCN1C(=O)O)C)(C(=O)C2=CC3=CC=CC=C3O2)O)N

Isomeric SMILES

CCCCC(=O)NC1(C(C(CCCN1C(=O)O)C)(C(=O)C2=CC3=CC=CC=C3O2)O)N

InChI

InChI=1S/C22H29N3O6/c1-3-4-11-18(26)24-22(23)21(30,14(2)8-7-12-25(22)20(28)29)19(27)17-13-15-9-5-6-10-16(15)31-17/h5-6,9-10,13-14,30H,3-4,7-8,11-12,23H2,1-2H3,(H,24,26)(H,28,29)