2-[2-[(E)-(4-fluoranylphenyl)methylideneamino]oxyethanoylamino]ethyl 6-azanyl-2-[[3-(1-benzothiophen-3-yl)-2-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate

Systemtic Name: 2-[2-[(E)-(4-fluoranylphenyl)methylideneamino]oxyethanoylamino]ethyl 6-azanyl-2-[[3-(1-benzothiophen-3-yl)-2-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]carbonylamino]butanoyl]amino]hexanoate Openeye Name: 2-[[2-[(E)-(4-fluoranylphenyl)methyleneamino]oxyacetyl]amino]ethyl 6-amino-2-[[3-(benzothiophen-3-yl)-2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]butanoyl]amino]hexanoate CAS Name: 6-amino-2-[[3-(1-benzothiophen-3-yl)-1-oxo-2-[[oxo-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]methyl]amino]butyl]amino]hexanoic acid 2-[[2-[(E)-(4-fluoranylphenyl)methylideneamino]oxy-1-oxoethyl]amino]ethyl ester IUPAC Name: 2-[[2-[(E)-(4-fluoranylphenyl)methylideneamino]oxyacetyl]amino]ethyl 6-amino-2-[[3-(1-benzothiophen-3-yl)-2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]butanoyl]amino]hexanoate Traditional Name: 6-amino-2-[[3-(benzothiophen-3-yl)-2-[[4-(2-keto-3H-benzimidazol-1-yl)piperidine-1-carbonyl]amino]butanoyl]amino]hexanoic acid 2-[[2-[(E)-(4-fluoranylbenzylidene)amino]oxyacetyl]amino]ethyl ester Formula: C42H49FN8O7S MolecularWeight: 827.953798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CSC2=CC=CC=C21)C(C(=O)NC(CCCCN)C(=O)OCCNC(=O)CON=CC3=CC=C(C=C3)F)NC(=O)N4CCC(CC4)N5C6=CC=CC=C6NC5=O

Isomeric SMILES

CC(C1=CSC2=CC=CC=C21)C(C(=O)NC(CCCCN)C(=O)OCCNC(=O)CO/N=C/C3=CC=C(C=C3)[18F])NC(=O)N4CCC(CC4)N5C6=CC=CC=C6NC5=O

InChI

InChI=1S/C42H49FN8O7S/c1-27(32-26-59-36-12-5-2-8-31(32)36)38(49-41(55)50-21-17-30(18-22-50)51-35-11-4-3-9-33(35)48-42(51)56)39(53)47-34(10-6-7-19-44)40(54)57-23-20-45-37(52)25-58-46-24-28-13-15-29(43)16-14-28/h2-5,8-9,11-16,24,26-27,30,34,38H,6-7,10,17-23,25,44H2,1H3,(H,45,52)(H,47,53)(H,48,56)(H,49,55)/b46-24+/i43-1