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

Systemtic Name: (E)-2-(2-azanylpropanoyl)-2-[(4-methylpentanoylamino)-octyl-amino]-N-oxidanyl-5-phenyl-pent-4-enamide; 4-methylbenzenesulfonic acid Openeye Name: (E)-2-(2-aminopropanoyl)-2-[(4-methylpentanoylamino)-octyl-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]-octylamino]-5-phenyl-4-pentenamide; 4-methylbenzenesulfonic acid IUPAC Name: (E)-2-(2-aminopropanoyl)-N-hydroxy-2-[(4-methylpentanoylamino)-octylamino]-5-phenylpent-4-enamide; 4-methylbenzenesulfonic acid Traditional Name: (E)-2-alanyl-2-[(4-methylpentanoylamino)-octyl-amino]-5-phenyl-pent-4-enehydroxamic acid; tosylic acid Formula: C35H54N4O7S MolecularWeight: 674.89086

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN(C(CC=CC1=CC=CC=C1)(C(=O)C(C)N)C(=O)NO)NC(=O)CCC(C)C.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCN(C(C/C=C/C1=CC=CC=C1)(C(=O)C(C)N)C(=O)NO)NC(=O)CCC(C)C.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C28H46N4O4.C7H8O3S/c1-5-6-7-8-9-13-21-32(30-25(33)19-18-22(2)3)28(27(35)31-36,26(34)23(4)29)20-14-17-24-15-11-10-12-16-24;1-6-2-4-7(5-3-6)11(8,9)10/h10-12,14-17,22-23,36H,5-9,13,18-21,29H2,1-4H3,(H,30,33)(H,31,35);2-5H,1H3,(H,8,9,10)/b17-14+;