tert-butyl 2-[[3,5-bis[bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]carbamoyl]-2,4,6-tris(iodanyl)phenyl]-[2-[2-oxidanylidene-2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecakis(fluoranyl)heptylsulfonyl]piperazin-1-yl]ethoxy]ethanoyl]amino]ethanoate

Systemtic Name: tert-butyl 2-[[3,5-bis[bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]carbamoyl]-2,4,6-tris(iodanyl)phenyl]-[2-[2-oxidanylidene-2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecakis(fluoranyl)heptylsulfonyl]piperazin-1-yl]ethoxy]ethanoyl]amino]ethanoate Openeye Name: tert-butyl 2-[3,5-bis[bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]carbamoyl]-2,4,6-triiodo-N-[2-[2-oxo-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)piperazin-1-yl]ethoxy]acetyl]anilino]acetate CAS Name: 2-[3,5-bis[[bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-oxomethyl]-2,4,6-triiodo-N-[1-oxo-2-[2-oxo-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)-1-piperazinyl]ethoxy]ethyl]anilino]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[3,5-bis[bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]carbamoyl]-2,4,6-triiodo-N-[2-[2-oxo-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)piperazin-1-yl]ethoxy]acetyl]anilino]acetate Traditional Name: 2-[3,5-bis[bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]carbamoyl]-2,4,6-triiodo-N-[2-[2-keto-2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)piperazino]ethoxy]acetyl]anilino]acetic acid tert-butyl ester Formula: C53H67F15I3N5O17S MolecularWeight: 1743.876838

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OCC(O1)CN(CC2COC(O2)(C)C)C(=O)C3=C(C(=C(C(=C3I)N(CC(=O)OC(C)(C)C)C(=O)COCC(=O)N4CCN(CC4)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)C(=O)N(CC5COC(O5)(C)C)CC6COC(O6)(C)C)I)C

Isomeric SMILES

CC1(OCC(O1)CN(CC2COC(O2)(C)C)C(=O)C3=C(C(=C(C(=C3I)N(CC(=O)OC(C)(C)C)C(=O)COCC(=O)N4CCN(CC4)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)C(=O)N(CC5COC(O5)(C)C)CC6COC(O6)(C)C)I)C

InChI

InChI=1S/C53H67F15I3N5O17S/c1-42(2,3)93-33(79)20-76(32(78)26-84-25-31(77)72-12-14-75(15-13-72)94(82,83)53(67,68)51(62,63)49(58,59)47(54,55)48(56,57)50(60,61)52(64,65)66)39-37(70)34(40(80)73(16-27-21-85-43(4,5)89-27)17-28-22-86-44(6,7)90-28)36(69)35(38(39)71)41(81)74(18-29-23-87-45(8,9)91-29)19-30-24-88-46(10,11)92-30/h27-30H,12-26H2,1-11H3