2-[2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[6-[3-[1-bis(fluoranyl)boranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-pyrrol-3-yl]propanoylamino]hexanoylamino]hexanoylamino]phenyl]propyl]amino]ethyl-(carboxymethyl)amino]ethanoic acid

Systemtic Name: 2-[2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[6-[3-[1-bis(fluoranyl)boranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-pyrrol-3-yl]propanoylamino]hexanoylamino]hexanoylamino]phenyl]propyl]amino]ethyl-(carboxymethyl)amino]ethanoic acid Openeye Name: 2-[2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-pyrrol-3-yl]propanoylamino]hexanoylamino]hexanoylamino]phenyl]propyl]amino]ethyl-(carboxymethyl)amino]acetic acid CAS Name: 2-[2-[[2-[bis(carboxymethyl)amino]-3-[4-[[6-[[6-[[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)-2-pyrrolylidene]methyl]-2,4-dimethyl-3-pyrrolyl]-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]phenyl]propyl]amino]ethyl-(carboxymethyl)amino]acetic acid IUPAC Name: 2-[2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoylamino]hexanoylamino]phenyl]propyl]amino]ethyl-(carboxymethyl)amino]acetic acid Traditional Name: 2-[2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethyl-pyrrol-3-yl]propanoylamino]hexanoylamino]hexanoylamino]phenyl]propyl]amino]ethyl-(carboxymethyl)amino]acetic acid Formula: C52H69BF2N8O12 MolecularWeight: 1046.958466

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Descriptors Computed from Structure

Canonical SMILES:

B(N1C(=C(C(=C1C=C2C=CC(=N2)C3=CC=C(C=C3)OC)C)CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NC4=CC=C(C=C4)CC(CNCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)C)(F)F

Isomeric SMILES

B(N1C(=C(C(=C1/C=C\2/C=CC(=N2)C3=CC=C(C=C3)OC)C)CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NC4=CC=C(C=C4)CC(CNCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)C)(F)F

InChI

InChI=1S/C52H69BF2N8O12/c1-35-43(36(2)63(53(54)55)45(35)29-40-18-22-44(59-40)38-14-19-42(75-3)20-15-38)21-23-47(65)58-25-8-4-6-10-46(64)57-24-9-5-7-11-48(66)60-39-16-12-37(13-17-39)28-41(62(33-51(71)72)34-52(73)74)30-56-26-27-61(31-49(67)68)32-50(69)70/h12-20,22,29,41,56H,4-11,21,23-28,30-34H2,1-3H3,(H,57,64)(H,58,65)(H,60,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)/b40-29-