4-[2-[[2-(dihydroxyboranyl)phenyl]methyl-[6-[[2-(dihydroxyboranyl)phenyl]methyl-[2-[[2-[3-(2-methylprop-2-enoylamino)propyl]-1,3-bis(oxidanylidene)benzo[de]isoquinolin-6-yl]amino]ethyl]amino]hexyl]amino]ethylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[2-[[2-(dihydroxyboranyl)phenyl]methyl-[6-[[2-(dihydroxyboranyl)phenyl]methyl-[2-[[2-[3-(2-methylprop-2-enoylamino)propyl]-1,3-bis(oxidanylidene)benzo[de]isoquinolin-6-yl]amino]ethyl]amino]hexyl]amino]ethylamino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[2-[(2-boronophenyl)methyl-[6-[(2-boronophenyl)methyl-[2-[[2-[3-(2-methylprop-2-enoylamino)propyl]-1,3-dioxo-benzo[de]isoquinolin-6-yl]amino]ethyl]amino]hexyl]amino]ethylamino]-4-oxo-butanoic acid CAS Name: 4-[2-[(2-boronophenyl)methyl-[6-[(2-boronophenyl)methyl-[2-[[2-[3-[(2-methyl-1-oxoprop-2-enyl)amino]propyl]-1,3-dioxo-6-benzo[de]isoquinolinyl]amino]ethyl]amino]hexyl]amino]ethylamino]-4-oxobutanoic acid IUPAC Name: 4-[2-[(2-boronophenyl)methyl-[6-[(2-boronophenyl)methyl-[2-[[2-[3-(2-methylprop-2-enoylamino)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]ethyl]amino]hexyl]amino]ethylamino]-4-oxobutanoic acid Traditional Name: 4-[2-[(2-boronobenzyl)-[6-[(2-boronobenzyl)-[2-[[1,3-diketo-2-(3-methacrylamidopropyl)benzo[de]isoquinolin-6-yl]amino]ethyl]amino]hexyl]amino]ethylamino]-4-keto-butyric acid Formula: C47H60B2N6O10 MolecularWeight: 890.6355

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=CC=CC=C1CN(CCCCCCN(CCNC(=O)CCC(=O)O)CC2=CC=CC=C2B(O)O)CCNC3=C4C=CC=C5C4=C(C=C3)C(=O)N(C5=O)CCCNC(=O)C(=C)C)(O)O

Isomeric SMILES

B(C1=CC=CC=C1CN(CCCCCCN(CCNC(=O)CCC(=O)O)CC2=CC=CC=C2B(O)O)CCNC3=C4C=CC=C5C4=C(C=C3)C(=O)N(C5=O)CCCNC(=O)C(=C)C)(O)O

InChI

InChI=1S/C47H60B2N6O10/c1-33(2)45(59)52-23-12-28-55-46(60)37-16-11-15-36-41(20-19-38(44(36)37)47(55)61)50-24-29-53(31-34-13-5-7-17-39(34)48(62)63)26-9-3-4-10-27-54(30-25-51-42(56)21-22-43(57)58)32-35-14-6-8-18-40(35)49(64)65/h5-8,11,13-20,50,62-65H,1,3-4,9-10,12,21-32H2,2H3,(H,51,56)(H,52,59)(H,57,58)