methyl 3-[2-[[4-(2-acetamidoethyl)-3-oxidanylidene-5H-1,4-benzoxazepin-5-yl]carbonylamino]ethylsulfanyl]propanoate

Systemtic Name: methyl 3-[2-[[4-(2-acetamidoethyl)-3-oxidanylidene-5H-1,4-benzoxazepin-5-yl]carbonylamino]ethylsulfanyl]propanoate Openeye Name: methyl 3-[2-[[4-(2-acetamidoethyl)-3-oxo-5H-1,4-benzoxazepine-5-carbonyl]amino]ethylsulfanyl]propanoate CAS Name: 3-[2-[[[4-(2-acetamidoethyl)-3-oxo-5H-1,4-benzoxazepin-5-yl]-oxomethyl]amino]ethylthio]propanoic acid methyl ester IUPAC Name: methyl 3-[2-[[4-(2-acetamidoethyl)-3-oxo-5H-1,4-benzoxazepine-5-carbonyl]amino]ethylsulfanyl]propanoate Traditional Name: 3-[2-[[4-(2-acetamidoethyl)-3-keto-5H-1,4-benzoxazepine-5-carbonyl]amino]ethylthio]propionic acid methyl ester Formula: C20H27N3O6S MolecularWeight: 437.50988

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCN1C(C2=CC=CC=C2OCC1=O)C(=O)NCCSCCC(=O)OC

Isomeric SMILES

CC(=O)NCCN1C(C2=CC=CC=C2OCC1=O)C(=O)NCCSCCC(=O)OC

InChI

InChI=1S/C20H27N3O6S/c1-14(24)21-8-10-23-17(25)13-29-16-6-4-3-5-15(16)19(23)20(27)22-9-12-30-11-7-18(26)28-2/h3-6,19H,7-13H2,1-2H3,(H,21,24)(H,22,27)