tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate

C40H48N6O4Si — CID 71535038

About tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate

tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate (PubChem CID 71535038) has the molecular formula C40H48N6O4Si and a molecular weight of 704.95 g/mol. Its IUPAC name is tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
• PubChem CID: 71535038
• Molecular Formula: C40H48N6O4Si
• Molecular Weight: 704.95 g/mol
• Exact Mass: 704.35
• IUPAC Name: tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@H]6C[C@@H]7C[C@@H]7N6C(=O)OC(C)(C)C)[nH]5)cc4)ccc32)[nH]1
• InChI: InChI=1S/C40H48N6O4Si/c1-39(2,3)49-37(47)45-22-51(7,8)21-33(45)36-42-29-16-14-26-17-25(13-15-28(26)34(29)44-36)23-9-11-24(12-10-23)30-20-41-35(43-30)32-19-27-18-31(27)46(32)38(48)50-40(4,5)6/h9-17,20,27,31-33H,18-19,21-22H2,1-8H3,(H,41,43)(H,42,44)/t27-,31-,32+,33-/m0/s1
• InChIKey: GAEHGOAUASXDHD-PVVDWXEZSA-N
• XLogP: 9.38
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.95
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate?

The IUPAC name of tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate (CID 71535038) is tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate?

The canonical SMILES for tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@H]6C[C@@H]7C[C@@H]7N6C(=O)OC(C)(C)C)[nH]5)cc4)ccc32)[nH]1.

What is the InChIKey of tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate?

The InChIKey is GAEHGOAUASXDHD-PVVDWXEZSA-N. The full InChI is InChI=1S/C40H48N6O4Si/c1-39(2,3)49-37(47)45-22-51(7,8)21-33(45)36-42-29-16-14-26-17-25(13-15-28(26)34(29)44-36)23-9-11-24(12-10-23)30-20-41-35(43-30)32-19-27-18-31(27)46(32)38(48)50-40(4,5)6/h9-17,20,27,31-33H,18-19,21-22H2,1-8H3,(H,41,43)(H,42,44)/t27-,31-,32+,33-/m0/s1.

What are the key properties of tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate?

tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate has a molecular weight of 704.95 g/mol, XLogP of 9.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-3,3-dimethyl-5-[7-[4-[2-[(1S,3R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-1,3-azasilolidine-1-carboxylate is sourced from PubChem (CID 71535038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).