tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C84H104BBrF4N12O10Si2 — CID 158956653

About tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 158956653) has the molecular formula C84H104BBrF4N12O10Si2 and a molecular weight of 1664.71 g/mol. Its IUPAC name is tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 158956653
• Molecular Formula: C84H104BBrF4N12O10Si2
• Molecular Weight: 1664.71 g/mol
• Exact Mass: 1662.67
• IUPAC Name: tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)OC(C)(C)C)nc54)c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
• InChI: InChI=1S/C39H46F2N6O4Si.C24H32BF2N3O4.C21H26BrN3O2Si/c1-37(2,3)50-35(48)46-21-39(40,41)18-30(46)33-42-19-29(44-33)24-11-9-23(10-12-24)25-13-15-27-26(17-25)14-16-28-32(27)45-34(43-28)31-20-52(7,8)22-47(31)36(49)51-38(4,5)6;1-21(2,3)32-20(31)30-14-24(26,27)12-18(30)19-28-13-17(29-19)15-8-10-16(11-9-15)25-33-22(4,5)23(6,7)34-25;1-21(2,3)27-20(26)25-12-28(4,5)11-17(25)19-23-16-9-6-13-10-14(22)7-8-15(13)18(16)24-19/h9-17,19,30-31H,18,20-22H2,1-8H3,(H,42,44)(H,43,45);8-11,13,18H,12,14H2,1-7H3,(H,28,29);6-10,17H,11-12H2,1-5H3,(H,23,24)/t30-,31-;18-;17-/m000/s1
• InChIKey: JMBXESFXODPNPJ-PYVKZHTMSA-N
• XLogP: 20.34
• TPSA: 251.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.71
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 158956653) is tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)OC(C)(C)C)nc54)c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.

What is the InChIKey of tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is JMBXESFXODPNPJ-PYVKZHTMSA-N. The full InChI is InChI=1S/C39H46F2N6O4Si.C24H32BF2N3O4.C21H26BrN3O2Si/c1-37(2,3)50-35(48)46-21-39(40,41)18-30(46)33-42-19-29(44-33)24-11-9-23(10-12-24)25-13-15-27-26(17-25)14-16-28-32(27)45-34(43-28)31-20-52(7,8)22-47(31)36(49)51-38(4,5)6;1-21(2,3)32-20(31)30-14-24(26,27)12-18(30)19-28-13-17(29-19)15-8-10-16(11-9-15)25-33-22(4,5)23(6,7)34-25;1-21(2,3)27-20(26)25-12-28(4,5)11-17(25)19-23-16-9-6-13-10-14(22)7-8-15(13)18(16)24-19/h9-17,19,30-31H,18,20-22H2,1-8H3,(H,42,44)(H,43,45);8-11,13,18H,12,14H2,1-7H3,(H,28,29);6-10,17H,11-12H2,1-5H3,(H,23,24)/t30-,31-;18-;17-/m000/s1.

What are the key properties of tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 1664.71 g/mol, XLogP of 20.34, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-5-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (5R)-5-[7-[4-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate;tert-butyl (2S)-4,4-difluoro-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158956653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).