tert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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

C203H251B3BrN23O28 — CID 159434099

IUPACtert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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
SMILESC.C.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)N1[C@@H]2CC[C@@H](C2)[C@H]1c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C50H56N8O6.C46H50N6O4.C34H40BN3O4.C23H31N3O4.C22H30B2O4.C19H23BrN2O2.C7H13NO4.2CH4/c1-27(2)42(55-49(61)63-5)47(59)57-21-7-8-41(57)45-51-26-40(54-45)30-11-9-29(10-12-30)31-13-14-33-23-34(16-15-32(33)22-31)35-18-20-38-39(25-35)53-46(52-38)44-36-17-19-37(24-36)58(44)48(60)43(28(3)4)56-50(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;1-22(2,3)29-20(27)16-11-9-15(10-12-16)17-14-24-19(25-17)18-8-7-13-26(18)21(28)30-23(4,5)6;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;1-19(2,3)24-18(23)22-14-7-5-12(8-14)17(22)16-9-11-4-6-13(20)10-15(11)21-16;1-4(2)5(6(9)10)8-7(11)12-3;;/h9-16,18,20,22-23,25-28,36-37,41-44H,7-8,17,19,21,24H2,1-6H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62);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);9-12,14,18H,7-8,13H2,1-6H3,(H,24,25);9-14H,1-8H3;4,6,9-10,12,14,17,21H,5,7-8H2,1-3H3;4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4/t36-,37+,41-,42-,43-,44-;34-,35+,39-,40-;29-;18-;;12-,14+,17-;5-;;/m0000.00../s1
InChIKeyLRITZEWEKTYJNQ-LSDIGXAASA-N
MW3573.71 g/mol
LogP42.81
Rot. Bonds29

About tert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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 159434099) has the molecular formula C203H251B3BrN23O28 and a molecular weight of 3573.71 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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 CID159434099
Molecular FormulaC203H251B3BrN23O28
Molecular Weight3573.71 g/mol
Exact Mass3570.84
IUPAC Nametert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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
SMILESC.C.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)N1[C@@H]2CC[C@@H](C2)[C@H]1c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)ccc4c3)cc2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C50H56N8O6.C46H50N6O4.C34H40BN3O4.C23H31N3O4.C22H30B2O4.C19H23BrN2O2.C7H13NO4.2CH4/c1-27(2)42(55-49(61)63-5)47(59)57-21-7-8-41(57)45-51-26-40(54-45)30-11-9-29(10-12-30)31-13-14-33-23-34(16-15-32(33)22-31)35-18-20-38-39(25-35)53-46(52-38)44-36-17-19-37(24-36)58(44)48(60)43(28(3)4)56-50(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;1-22(2,3)29-20(27)16-11-9-15(10-12-16)17-14-24-19(25-17)18-8-7-13-26(18)21(28)30-23(4,5)6;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;1-19(2,3)24-18(23)22-14-7-5-12(8-14)17(22)16-9-11-4-6-13(20)10-15(11)21-16;1-4(2)5(6(9)10)8-7(11)12-3;;/h9-16,18,20,22-23,25-28,36-37,41-44H,7-8,17,19,21,24H2,1-6H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62);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);9-12,14,18H,7-8,13H2,1-6H3,(H,24,25);9-14H,1-8H3;4,6,9-10,12,14,17,21H,5,7-8H2,1-3H3;4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4/t36-,37+,41-,42-,43-,44-;34-,35+,39-,40-;29-;18-;;12-,14+,17-;5-;;/m0000.00../s1
InChIKeyLRITZEWEKTYJNQ-LSDIGXAASA-N
XLogP42.81
TPSA610.16 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003573.71
LogP ≤ 542.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Analyze tert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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 159434099) is tert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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 C.C.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)N1[C@@H]2CC[C@@H](C2)[C@H]1c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)c1ccc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)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-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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 LRITZEWEKTYJNQ-LSDIGXAASA-N. The full InChI is InChI=1S/C50H56N8O6.C46H50N6O4.C34H40BN3O4.C23H31N3O4.C22H30B2O4.C19H23BrN2O2.C7H13NO4.2CH4/c1-27(2)42(55-49(61)63-5)47(59)57-21-7-8-41(57)45-51-26-40(54-45)30-11-9-29(10-12-30)31-13-14-33-23-34(16-15-32(33)22-31)35-18-20-38-39(25-35)53-46(52-38)44-36-17-19-37(24-36)58(44)48(60)43(28(3)4)56-50(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;1-22(2,3)29-20(27)16-11-9-15(10-12-16)17-14-24-19(25-17)18-8-7-13-26(18)21(28)30-23(4,5)6;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;1-19(2,3)24-18(23)22-14-7-5-12(8-14)17(22)16-9-11-4-6-13(20)10-15(11)21-16;1-4(2)5(6(9)10)8-7(11)12-3;;/h9-16,18,20,22-23,25-28,36-37,41-44H,7-8,17,19,21,24H2,1-6H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62);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);9-12,14,18H,7-8,13H2,1-6H3,(H,24,25);9-14H,1-8H3;4,6,9-10,12,14,17,21H,5,7-8H2,1-3H3;4-5H,1-3H3,(H,8,11)(H,9,10);2*1H4/t36-,37+,41-,42-,43-,44-;34-,35+,39-,40-;29-;18-;;12-,14+,17-;5-;;/m0000.00../s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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 3573.71 g/mol, XLogP of 42.81, 29 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-(6-bromo-1H-indol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S)-2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-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;methane;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-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 159434099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).