(E)-7-azanyl-2-[[5-tert-butyl-2-(phenylmethyl)pyrazol-3-yl]carbonylamino]-7-oxidanylidene-hept-2-enoic acid

Systemtic Name: (E)-7-azanyl-2-[[5-tert-butyl-2-(phenylmethyl)pyrazol-3-yl]carbonylamino]-7-oxidanylidene-hept-2-enoic acid Openeye Name: (E)-7-amino-2-[(2-benzyl-5-tert-butyl-pyrazole-3-carbonyl)amino]-7-oxo-hept-2-enoic acid CAS Name: (E)-7-amino-2-[[[5-tert-butyl-2-(phenylmethyl)-3-pyrazolyl]-oxomethyl]amino]-7-oxo-2-heptenoic acid IUPAC Name: (E)-7-amino-2-[(2-benzyl-5-tert-butylpyrazole-3-carbonyl)amino]-7-oxohept-2-enoic acid Traditional Name: (E)-7-amino-2-[(2-benzyl-5-tert-butyl-pyrazole-3-carbonyl)amino]-7-keto-hept-2-enoic acid Formula: C22H28N4O4 MolecularWeight: 412.48212

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NN(C(=C1)C(=O)NC(=CCCCC(=O)N)C(=O)O)CC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)C1=NN(C(=C1)C(=O)N/C(=C/CCCC(=O)N)/C(=O)O)CC2=CC=CC=C2

InChI

InChI=1S/C22H28N4O4/c1-22(2,3)18-13-17(26(25-18)14-15-9-5-4-6-10-15)20(28)24-16(21(29)30)11-7-8-12-19(23)27/h4-6,9-11,13H,7-8,12,14H2,1-3H3,(H2,23,27)(H,24,28)(H,29,30)/b16-11+