tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C234H290Br4N42O34 — CID 161281995

IUPACtert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)c(C=O)c2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)c(CO)c2)[nH]1.CN(Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1Br)C(=O)OC(C)(C)C.CN1Cc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2C1=O.CNCc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1C(=O)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)c1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1CN(C)C(=O)OC(C)(C)C.COC(=O)c1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1Br
InChIInChI=1S/C45H59N7O8.C42H52N8O7.C35H43N7O4.C29H31N7O.C25H35BrN4O4.C20H24BrN3O4.C19H24BrN3O3.C19H22BrN3O3/c1-43(2,3)58-40(54)50(10)26-29-22-27(33-24-46-37(48-33)35-14-12-20-51(35)41(55)59-44(4,5)6)16-18-30(29)31-19-17-28(23-32(31)39(53)57-11)34-25-47-38(49-34)36-15-13-21-52(36)42(56)60-45(7,8)9;1-23(2)35(47-41(53)55-5)39(51)49-15-7-9-33(49)37-43-19-31(45-37)25-11-13-29-27(17-25)21-57-22-28-18-26(12-14-30(28)29)32-20-44-38(46-32)34-10-8-16-50(34)40(52)36(24(3)4)48-42(54)56-6;1-35(2,3)46-34(44)42-15-7-9-30(42)32-39-20-29(41-32)22-11-13-25(26(17-22)33(43)45-5)24-12-10-21(16-23(24)18-36-4)28-19-38-31(40-28)27-8-6-14-37-27;1-36-16-19-12-17(25-14-32-27(34-25)23-4-2-10-30-23)6-8-20(19)21-9-7-18(13-22(21)29(36)37)26-15-33-28(35-26)24-5-3-11-31-24;1-24(2,3)33-22(31)29(7)15-17-13-16(10-11-18(17)26)19-14-27-21(28-19)20-9-8-12-30(20)23(32)34-25(4,5)6;1-20(2,3)28-19(26)24-9-5-6-16(24)17-22-11-15(23-17)12-7-8-14(21)13(10-12)18(25)27-4;2*1-19(2,3)26-18(25)23-8-4-5-16(23)17-21-10-15(22-17)12-6-7-14(20)13(9-12)11-24/h16-19,22-25,35-36H,12-15,20-21,26H2,1-11H3,(H,46,48)(H,47,49);11-14,17-20,23-24,33-36H,7-10,15-16,21-22H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54);10-13,16-17,19-20,27,30,36-37H,6-9,14-15,18H2,1-5H3,(H,38,40)(H,39,41);6-9,12-15,23-24,30-31H,2-5,10-11,16H2,1H3,(H,32,34)(H,33,35);10-11,13-14,20H,8-9,12,15H2,1-7H3,(H,27,28);7-8,10-11,16H,5-6,9H2,1-4H3,(H,22,23);6-7,9-10,16,24H,4-5,8,11H2,1-3H3,(H,21,22);6-7,9-11,16H,4-5,8H2,1-3H3,(H,21,22)/t35-,36-;33-,34-,35-,36-;27-,30-;23-,24-;20-;3*16-/m00000000/s1
InChIKeyVFFGJJQYGILBNB-ORCJDXTQSA-N
MW4554.77 g/mol
LogP46.49
Rot. Bonds43

About tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161281995) has the molecular formula C234H290Br4N42O34 and a molecular weight of 4554.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID161281995
Molecular FormulaC234H290Br4N42O34
Molecular Weight4554.77 g/mol
Exact Mass4547.90
IUPAC Nametert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)c(C=O)c2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)c(CO)c2)[nH]1.CN(Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1Br)C(=O)OC(C)(C)C.CN1Cc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2C1=O.CNCc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1C(=O)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)c1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1CN(C)C(=O)OC(C)(C)C.COC(=O)c1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1Br
InChIInChI=1S/C45H59N7O8.C42H52N8O7.C35H43N7O4.C29H31N7O.C25H35BrN4O4.C20H24BrN3O4.C19H24BrN3O3.C19H22BrN3O3/c1-43(2,3)58-40(54)50(10)26-29-22-27(33-24-46-37(48-33)35-14-12-20-51(35)41(55)59-44(4,5)6)16-18-30(29)31-19-17-28(23-32(31)39(53)57-11)34-25-47-38(49-34)36-15-13-21-52(36)42(56)60-45(7,8)9;1-23(2)35(47-41(53)55-5)39(51)49-15-7-9-33(49)37-43-19-31(45-37)25-11-13-29-27(17-25)21-57-22-28-18-26(12-14-30(28)29)32-20-44-38(46-32)34-10-8-16-50(34)40(52)36(24(3)4)48-42(54)56-6;1-35(2,3)46-34(44)42-15-7-9-30(42)32-39-20-29(41-32)22-11-13-25(26(17-22)33(43)45-5)24-12-10-21(16-23(24)18-36-4)28-19-38-31(40-28)27-8-6-14-37-27;1-36-16-19-12-17(25-14-32-27(34-25)23-4-2-10-30-23)6-8-20(19)21-9-7-18(13-22(21)29(36)37)26-15-33-28(35-26)24-5-3-11-31-24;1-24(2,3)33-22(31)29(7)15-17-13-16(10-11-18(17)26)19-14-27-21(28-19)20-9-8-12-30(20)23(32)34-25(4,5)6;1-20(2,3)28-19(26)24-9-5-6-16(24)17-22-11-15(23-17)12-7-8-14(21)13(10-12)18(25)27-4;2*1-19(2,3)26-18(25)23-8-4-5-16(23)17-21-10-15(22-17)12-6-7-14(20)13(9-12)11-24/h16-19,22-25,35-36H,12-15,20-21,26H2,1-11H3,(H,46,48)(H,47,49);11-14,17-20,23-24,33-36H,7-10,15-16,21-22H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54);10-13,16-17,19-20,27,30,36-37H,6-9,14-15,18H2,1-5H3,(H,38,40)(H,39,41);6-9,12-15,23-24,30-31H,2-5,10-11,16H2,1H3,(H,32,34)(H,33,35);10-11,13-14,20H,8-9,12,15H2,1-7H3,(H,27,28);7-8,10-11,16H,5-6,9H2,1-4H3,(H,22,23);6-7,9-10,16,24H,4-5,8,11H2,1-3H3,(H,21,22);6-7,9-11,16H,4-5,8H2,1-3H3,(H,21,22)/t35-,36-;33-,34-,35-,36-;27-,30-;23-,24-;20-;3*16-/m00000000/s1
InChIKeyVFFGJJQYGILBNB-ORCJDXTQSA-N
XLogP46.49
TPSA921.16 Ų
H-Bond Donors19
H-Bond Acceptors50
Rotatable Bonds43
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004554.77
LogP ≤ 546.49
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1050

Analyze tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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What is the IUPAC name of tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161281995) is tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)c(C=O)c2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)c(CO)c2)[nH]1.CN(Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1Br)C(=O)OC(C)(C)C.CN1Cc2cc(-c3cnc([C@@H]4CCCN4)[nH]3)ccc2-c2ccc(-c3cnc([C@@H]4CCCN4)[nH]3)cc2C1=O.CNCc1cc(-c2cnc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1C(=O)OC.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.COC(=O)c1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1CN(C)C(=O)OC(C)(C)C.COC(=O)c1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1Br.
What is the InChIKey of tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VFFGJJQYGILBNB-ORCJDXTQSA-N. The full InChI is InChI=1S/C45H59N7O8.C42H52N8O7.C35H43N7O4.C29H31N7O.C25H35BrN4O4.C20H24BrN3O4.C19H24BrN3O3.C19H22BrN3O3/c1-43(2,3)58-40(54)50(10)26-29-22-27(33-24-46-37(48-33)35-14-12-20-51(35)41(55)59-44(4,5)6)16-18-30(29)31-19-17-28(23-32(31)39(53)57-11)34-25-47-38(49-34)36-15-13-21-52(36)42(56)60-45(7,8)9;1-23(2)35(47-41(53)55-5)39(51)49-15-7-9-33(49)37-43-19-31(45-37)25-11-13-29-27(17-25)21-57-22-28-18-26(12-14-30(28)29)32-20-44-38(46-32)34-10-8-16-50(34)40(52)36(24(3)4)48-42(54)56-6;1-35(2,3)46-34(44)42-15-7-9-30(42)32-39-20-29(41-32)22-11-13-25(26(17-22)33(43)45-5)24-12-10-21(16-23(24)18-36-4)28-19-38-31(40-28)27-8-6-14-37-27;1-36-16-19-12-17(25-14-32-27(34-25)23-4-2-10-30-23)6-8-20(19)21-9-7-18(13-22(21)29(36)37)26-15-33-28(35-26)24-5-3-11-31-24;1-24(2,3)33-22(31)29(7)15-17-13-16(10-11-18(17)26)19-14-27-21(28-19)20-9-8-12-30(20)23(32)34-25(4,5)6;1-20(2,3)28-19(26)24-9-5-6-16(24)17-22-11-15(23-17)12-7-8-14(21)13(10-12)18(25)27-4;2*1-19(2,3)26-18(25)23-8-4-5-16(23)17-21-10-15(22-17)12-6-7-14(20)13(9-12)11-24/h16-19,22-25,35-36H,12-15,20-21,26H2,1-11H3,(H,46,48)(H,47,49);11-14,17-20,23-24,33-36H,7-10,15-16,21-22H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54);10-13,16-17,19-20,27,30,36-37H,6-9,14-15,18H2,1-5H3,(H,38,40)(H,39,41);6-9,12-15,23-24,30-31H,2-5,10-11,16H2,1H3,(H,32,34)(H,33,35);10-11,13-14,20H,8-9,12,15H2,1-7H3,(H,27,28);7-8,10-11,16H,5-6,9H2,1-4H3,(H,22,23);6-7,9-10,16,24H,4-5,8,11H2,1-3H3,(H,21,22);6-7,9-11,16H,4-5,8H2,1-3H3,(H,21,22)/t35-,36-;33-,34-,35-,36-;27-,30-;23-,24-;20-;3*16-/m00000000/s1.
What are the key properties of tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 4554.77 g/mol, XLogP of 46.49, 43 rotatable bonds, 19 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(4-bromo-3-formylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-(hydroxymethyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-(4-bromo-3-methoxycarbonylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-bromo-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[3-methoxycarbonyl-4-[2-(methylaminomethyl)-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-[2-methoxycarbonyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;6-methyl-3,9-bis[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-7H-benzo[d][2]benzazepin-5-one;methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161281995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).