tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

C196H234B3Br2N23O26 — CID 157079122

IUPACtert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)OC(C)(C)C)[nH]c6c5)ccc4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.COC(=O)N[C@H](C(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C51H57N7O6.C46H50N6O4.C34H40BN3O4.C22H30B2O4.2C18H22BrN3O2.C7H13NO4/c1-27(2)44(56-50(61)63-5)46(59)42-36-17-18-37(24-36)43(42)48-53-38-20-19-35(25-39(38)54-48)34-16-15-32-22-31(13-14-33(32)23-34)29-9-11-30(12-10-29)40-26-52-47(55-40)41-8-7-21-58(41)49(60)45(28(3)4)57-51(62)64-6;1-45(2,3)55-43(53)51-21-7-8-39(51)41-47-26-38(50-41)28-11-9-27(10-12-28)29-13-14-31-23-32(16-15-30(31)22-29)33-18-20-36-37(25-33)49-42(48-36)40-34-17-19-35(24-34)52(40)44(54)56-46(4,5)6;1-32(2,3)40-31(39)38-18-8-9-29(38)30-36-21-28(37-30)23-12-10-22(11-13-23)24-14-15-26-20-27(17-16-25(26)19-24)35-41-33(4,5)34(6,7)42-35;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16;1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12;1-4(2)5(6(9)10)8-7(11)12-3/h9-16,19-20,22-23,25-28,36-37,41-45H,7-8,17-18,21,24H2,1-6H3,(H,52,55)(H,53,54)(H,56,61)(H,57,62);9-16,18,20,22-23,25-26,34-35,39-40H,7-8,17,19,21,24H2,1-6H3,(H,47,50)(H,48,49);10-17,19-21,29H,8-9,18H2,1-7H3,(H,36,37);9-14H,1-8H3;5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21);6-9,11,15H,4-5,10H2,1-3H3,(H,20,21);4-5H,1-3H3,(H,8,11)(H,9,10)/t36-,37+,41+,42?,43-,44+,45+;34-,35+,39-,40-;29-;;10-,12+,15-;15-;5-/m100.000/s1
InChIKeyADHYHXSNUDGZOK-FMOUENBQSA-N
MW3520.41 g/mol
LogP41.39
Rot. Bonds29

About tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (PubChem CID 157079122) has the molecular formula C196H234B3Br2N23O26 and a molecular weight of 3520.41 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
PubChem CID157079122
Molecular FormulaC196H234B3Br2N23O26
Molecular Weight3520.41 g/mol
Exact Mass3516.63
IUPAC Nametert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)OC(C)(C)C)[nH]c6c5)ccc4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.COC(=O)N[C@H](C(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C51H57N7O6.C46H50N6O4.C34H40BN3O4.C22H30B2O4.2C18H22BrN3O2.C7H13NO4/c1-27(2)44(56-50(61)63-5)46(59)42-36-17-18-37(24-36)43(42)48-53-38-20-19-35(25-39(38)54-48)34-16-15-32-22-31(13-14-33(32)23-34)29-9-11-30(12-10-29)40-26-52-47(55-40)41-8-7-21-58(41)49(60)45(28(3)4)57-51(62)64-6;1-45(2,3)55-43(53)51-21-7-8-39(51)41-47-26-38(50-41)28-11-9-27(10-12-28)29-13-14-31-23-32(16-15-30(31)22-29)33-18-20-36-37(25-33)49-42(48-36)40-34-17-19-35(24-34)52(40)44(54)56-46(4,5)6;1-32(2,3)40-31(39)38-18-8-9-29(38)30-36-21-28(37-30)23-12-10-22(11-13-23)24-14-15-26-20-27(17-16-25(26)19-24)35-41-33(4,5)34(6,7)42-35;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16;1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12;1-4(2)5(6(9)10)8-7(11)12-3/h9-16,19-20,22-23,25-28,36-37,41-45H,7-8,17-18,21,24H2,1-6H3,(H,52,55)(H,53,54)(H,56,61)(H,57,62);9-16,18,20,22-23,25-26,34-35,39-40H,7-8,17,19,21,24H2,1-6H3,(H,47,50)(H,48,49);10-17,19-21,29H,8-9,18H2,1-7H3,(H,36,37);9-14H,1-8H3;5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21);6-9,11,15H,4-5,10H2,1-3H3,(H,20,21);4-5H,1-3H3,(H,8,11)(H,9,10)/t36-,37+,41+,42?,43-,44+,45+;34-,35+,39-,40-;29-;;10-,12+,15-;15-;5-/m100.000/s1
InChIKeyADHYHXSNUDGZOK-FMOUENBQSA-N
XLogP41.39
TPSA593.51 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003520.41
LogP ≤ 541.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Analyze tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (CID 157079122) is tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)OC(C)(C)C)[nH]c6c5)ccc4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.COC(=O)N[C@H](C(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)ccc4c3)cc2[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is ADHYHXSNUDGZOK-FMOUENBQSA-N. The full InChI is InChI=1S/C51H57N7O6.C46H50N6O4.C34H40BN3O4.C22H30B2O4.2C18H22BrN3O2.C7H13NO4/c1-27(2)44(56-50(61)63-5)46(59)42-36-17-18-37(24-36)43(42)48-53-38-20-19-35(25-39(38)54-48)34-16-15-32-22-31(13-14-33(32)23-34)29-9-11-30(12-10-29)40-26-52-47(55-40)41-8-7-21-58(41)49(60)45(28(3)4)57-51(62)64-6;1-45(2,3)55-43(53)51-21-7-8-39(51)41-47-26-38(50-41)28-11-9-27(10-12-28)29-13-14-31-23-32(16-15-30(31)22-29)33-18-20-36-37(25-33)49-42(48-36)40-34-17-19-35(24-34)52(40)44(54)56-46(4,5)6;1-32(2,3)40-31(39)38-18-8-9-29(38)30-36-21-28(37-30)23-12-10-22(11-13-23)24-14-15-26-20-27(17-16-25(26)19-24)35-41-33(4,5)34(6,7)42-35;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16;1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12;1-4(2)5(6(9)10)8-7(11)12-3/h9-16,19-20,22-23,25-28,36-37,41-45H,7-8,17-18,21,24H2,1-6H3,(H,52,55)(H,53,54)(H,56,61)(H,57,62);9-16,18,20,22-23,25-26,34-35,39-40H,7-8,17,19,21,24H2,1-6H3,(H,47,50)(H,48,49);10-17,19-21,29H,8-9,18H2,1-7H3,(H,36,37);9-14H,1-8H3;5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21);6-9,11,15H,4-5,10H2,1-3H3,(H,20,21);4-5H,1-3H3,(H,8,11)(H,9,10)/t36-,37+,41+,42?,43-,44+,45+;34-,35+,39-,40-;29-;;10-,12+,15-;15-;5-/m100.000/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 3520.41 g/mol, XLogP of 41.39, 29 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (1R,3S,4S)-3-[6-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157079122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).