methyl 4-[(2-azanyl-4-methyl-2-sulfanyl-pentanoyl)-[1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate

Systemtic Name: methyl 4-[(2-azanyl-4-methyl-2-sulfanyl-pentanoyl)-[1-(methylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[(2-amino-4-methyl-2-sulfanyl-pentanoyl)-[1-benzyl-2-(methylamino)-2-oxo-ethyl]amino]-4-oxo-butanoate CAS Name: 4-[(2-amino-2-mercapto-4-methyl-1-oxopentyl)-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[(2-amino-4-methyl-2-sulfanylpentanoyl)-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate Traditional Name: 4-[(2-amino-2-mercapto-4-methyl-pentanoyl)-[1-benzyl-2-keto-2-(methylamino)ethyl]amino]-4-keto-butyric acid methyl ester Formula: C21H31N3O5S MolecularWeight: 437.55294

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)NC)C(=O)CCC(=O)OC)(N)S

Isomeric SMILES

CC(C)CC(C(=O)N(C(CC1=CC=CC=C1)C(=O)NC)C(=O)CCC(=O)OC)(N)S

InChI

InChI=1S/C21H31N3O5S/c1-14(2)13-21(22,30)20(28)24(17(25)10-11-18(26)29-4)16(19(27)23-3)12-15-8-6-5-7-9-15/h5-9,14,16,30H,10-13,22H2,1-4H3,(H,23,27)