2-[2-[[5-(2-bromanylethanoylamino)-2-oxidanyl-phenyl]methyl-(carboxymethyl)amino]ethyl-[(3,5-dimethyl-2-oxidanyl-phenyl)methyl]amino]ethanoic acid

Systemtic Name: 2-[2-[[5-(2-bromanylethanoylamino)-2-oxidanyl-phenyl]methyl-(carboxymethyl)amino]ethyl-[(3,5-dimethyl-2-oxidanyl-phenyl)methyl]amino]ethanoic acid Openeye Name: 2-[2-[[5-[(2-bromoacetyl)amino]-2-hydroxy-phenyl]methyl-(carboxymethyl)amino]ethyl-[(2-hydroxy-3,5-dimethyl-phenyl)methyl]amino]acetic acid CAS Name: 2-[2-[[5-[(2-bromo-1-oxoethyl)amino]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-[(2-hydroxy-3,5-dimethylphenyl)methyl]amino]acetic acid IUPAC Name: 2-[2-[[5-[(2-bromoacetyl)amino]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-[(2-hydroxy-3,5-dimethylphenyl)methyl]amino]acetic acid Traditional Name: 2-[2-[[5-[(2-bromoacetyl)amino]-2-hydroxy-benzyl]-(carboxymethyl)amino]ethyl-(2-hydroxy-3,5-dimethyl-benzyl)amino]acetic acid Formula: C24H30BrN3O7 MolecularWeight: 552.4149

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)CN(CCN(CC2=C(C=CC(=C2)NC(=O)CBr)O)CC(=O)O)CC(=O)O)O)C

Isomeric SMILES

CC1=CC(=C(C(=C1)CN(CCN(CC2=C(C=CC(=C2)NC(=O)CBr)O)CC(=O)O)CC(=O)O)O)C

InChI

InChI=1S/C24H30BrN3O7/c1-15-7-16(2)24(35)18(8-15)12-28(14-23(33)34)6-5-27(13-22(31)32)11-17-9-19(3-4-20(17)29)26-21(30)10-25/h3-4,7-9,29,35H,5-6,10-14H2,1-2H3,(H,26,30)(H,31,32)(H,33,34)