2-[[3-[[bis[(4-nitrophenyl)methyl]amino]methyl]phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 2-[[3-[[bis[(4-nitrophenyl)methyl]amino]methyl]phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 2-[[3-[[bis[(4-nitrophenyl)methyl]amino]methyl]benzoyl]amino]-4-methylsulfanyl-butanoic acid; 2,2,2-trifluoroacetic acid CAS Name: 2-[[[3-[[bis[(4-nitrophenyl)methyl]amino]methyl]phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid; 2,2,2-trifluoroacetic acid IUPAC Name: 2-[[3-[[bis[(4-nitrophenyl)methyl]amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid; 2,2,2-trifluoroacetic acid Traditional Name: 2-[[3-[[bis(4-nitrobenzyl)amino]methyl]benzoyl]amino]-4-(methylthio)butyric acid; 2,2,2-trifluoroacetic acid Formula: C31H30F6N4O11S MolecularWeight: 780.645519

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=CC(=CC=C1)CN(CC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)C1=CC(=CC=C1)CN(CC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C27H28N4O7S.2C2HF3O2/c1-39-14-13-25(27(33)34)28-26(32)22-4-2-3-21(15-22)18-29(16-19-5-9-23(10-6-19)30(35)36)17-20-7-11-24(12-8-20)31(37)38;2*3-2(4,5)1(6)7/h2-12,15,25H,13-14,16-18H2,1H3,(H,28,32)(H,33,34);2*(H,6,7)