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

Systemtic Name: (E)-2-(2-azanylethyl)-2-[(4-methylpentanoylamino)-methylsulfonyl-amino]-N-oxidanyl-5-phenyl-pent-4-enamide; 4-methylbenzenesulfonic acid Openeye Name: (E)-2-(2-aminoethyl)-2-[(4-methylpentanoylamino)-methylsulfonyl-amino]-5-phenyl-pent-4-enehydroxamic acid; 4-methylbenzenesulfonic acid CAS Name: (E)-2-(2-aminoethyl)-N-hydroxy-2-[[(4-methyl-1-oxopentyl)amino]-methylsulfonylamino]-5-phenyl-4-pentenamide; 4-methylbenzenesulfonic acid IUPAC Name: (E)-2-(2-aminoethyl)-N-hydroxy-2-[(4-methylpentanoylamino)-methylsulfonylamino]-5-phenylpent-4-enamide; 4-methylbenzenesulfonic acid Traditional Name: (E)-2-(2-aminoethyl)-2-[mesyl-(4-methylpentanoylamino)amino]-5-phenyl-pent-4-enehydroxamic acid; tosylic acid Formula: C27H40N4O8S2 MolecularWeight: 612.7585

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CCC(=O)NN(C(CCN)(CC=CC1=CC=CC=C1)C(=O)NO)S(=O)(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)CCC(=O)NN(C(CCN)(C/C=C/C1=CC=CC=C1)C(=O)NO)S(=O)(=O)C

InChI

InChI=1S/C20H32N4O5S.C7H8O3S/c1-16(2)11-12-18(25)22-24(30(3,28)29)20(14-15-21,19(26)23-27)13-7-10-17-8-5-4-6-9-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-10,16,27H,11-15,21H2,1-3H3,(H,22,25)(H,23,26);2-5H,1H3,(H,8,9,10)/b10-7+;