(E)-2-(2-azanylpropanoyl)-2-[(4-methylpentanoylamino)-phenethyl-amino]-N-oxidanyl-5-phenyl-pent-4-enamide; 4-methylbenzenesulfonic acid

Systemtic Name: (E)-2-(2-azanylpropanoyl)-2-[(4-methylpentanoylamino)-phenethyl-amino]-N-oxidanyl-5-phenyl-pent-4-enamide; 4-methylbenzenesulfonic acid Openeye Name: (E)-2-(2-aminopropanoyl)-2-[(4-methylpentanoylamino)-phenethyl-amino]-5-phenyl-pent-4-enehydroxamic acid; 4-methylbenzenesulfonic acid CAS Name: (E)-2-(2-amino-1-oxopropyl)-N-hydroxy-2-[[(4-methyl-1-oxopentyl)amino]-phenethylamino]-5-phenyl-4-pentenamide; 4-methylbenzenesulfonic acid IUPAC Name: (E)-2-(2-aminopropanoyl)-N-hydroxy-2-[(4-methylpentanoylamino)-phenethylamino]-5-phenylpent-4-enamide; 4-methylbenzenesulfonic acid Traditional Name: (E)-2-alanyl-2-[(4-methylpentanoylamino)-phenethyl-amino]-5-phenyl-pent-4-enehydroxamic acid; tosylic acid Formula: C35H46N4O7S MolecularWeight: 666.82734

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CCC(=O)NN(CCC1=CC=CC=C1)C(CC=CC2=CC=CC=C2)(C(=O)C(C)N)C(=O)NO

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CCC(=O)NN(CCC1=CC=CC=C1)C(C/C=C/C2=CC=CC=C2)(C(=O)C(C)N)C(=O)NO

InChI

InChI=1S/C28H38N4O4.C7H8O3S/c1-21(2)16-17-25(33)30-32(20-18-24-13-8-5-9-14-24)28(27(35)31-36,26(34)22(3)29)19-10-15-23-11-6-4-7-12-23;1-6-2-4-7(5-3-6)11(8,9)10/h4-15,21-22,36H,16-20,29H2,1-3H3,(H,30,33)(H,31,35);2-5H,1H3,(H,8,9,10)/b15-10+;