(2S)-2-[(2-bromanyl-4-methyl-phenyl)sulfonylamino]-3-[[4-oxidanylidene-5-(2-piperidin-1-ium-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl]carbonylamino]propanoic acid; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: (2S)-2-[(2-bromanyl-4-methyl-phenyl)sulfonylamino]-3-[[4-oxidanylidene-5-(2-piperidin-1-ium-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl]carbonylamino]propanoic acid; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: (2S)-2-[(2-bromo-4-methyl-phenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-1-ium-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid; 2,2,2-trifluoroacetate CAS Name: (2S)-2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-[[oxo-[4-oxo-5-[2-(4-piperidin-1-iumyl)ethyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]amino]propanoic acid; 2,2,2-trifluoroacetate IUPAC Name: (2S)-2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-1-ium-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid; 2,2,2-trifluoroacetate Traditional Name: (2S)-2-[(2-bromo-4-methyl-phenyl)sulfonylamino]-3-[[4-keto-5-(2-piperidin-1-ium-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propionic acid; 2,2,2-trifluoroacetate Formula: C27H34BrF3N6O8S MolecularWeight: 739.55847

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)NC(CNC(=O)C2=NN3CCCN(C(=O)C3=C2)CCC4CC[NH2+]CC4)C(=O)O)Br.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N[C@@H](CNC(=O)C2=NN3CCCN(C(=O)C3=C2)CCC4CC[NH2+]CC4)C(=O)O)Br.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C25H33BrN6O6S.C2HF3O2/c1-16-3-4-22(18(26)13-16)39(37,38)30-20(25(35)36)15-28-23(33)19-14-21-24(34)31(10-2-11-32(21)29-19)12-7-17-5-8-27-9-6-17;3-2(4,5)1(6)7/h3-4,13-14,17,20,27,30H,2,5-12,15H2,1H3,(H,28,33)(H,35,36);(H,6,7)/t20-;/m0./s1