tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C48H52N6O4 — CID 59610457

About tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59610457) has the molecular formula C48H52N6O4 and a molecular weight of 776.98 g/mol. Its IUPAC name is tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 59610457
• Molecular Formula: C48H52N6O4
• Molecular Weight: 776.98 g/mol
• Exact Mass: 776.41
• IUPAC Name: tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7[C@@H]8CC[C@H](C8)N7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3)cc2[nH]1
• InChI: InChI=1S/C48H52N6O4/c1-47(2,3)57-45(55)53-35-19-15-33(23-35)41(53)43-49-37-21-17-31(25-39(37)51-43)29-11-7-27(8-12-29)28-9-13-30(14-10-28)32-18-22-38-40(26-32)52-44(50-38)42-34-16-20-36(24-34)54(42)46(56)58-48(4,5)6/h7-14,17-18,21-22,25-26,33-36,41-42H,15-16,19-20,23-24H2,1-6H3,(H,49,51)(H,50,52)/t33-,34-,35-,36-,41+,42+/m1/s1
• InChIKey: JMYQHHXMSXLUCT-DJTWZSFCSA-N
• XLogP: 11.36
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.98
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 59610457) is tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5ccc6nc([C@@H]7[C@@H]8CC[C@H](C8)N7C(=O)OC(C)(C)C)[nH]c6c5)cc4)cc3)cc2[nH]1.

What is the InChIKey of tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is JMYQHHXMSXLUCT-DJTWZSFCSA-N. The full InChI is InChI=1S/C48H52N6O4/c1-47(2,3)57-45(55)53-35-19-15-33(23-35)41(53)43-49-37-21-17-31(25-39(37)51-43)29-11-7-27(8-12-29)28-9-13-30(14-10-28)32-18-22-38-40(26-32)52-44(50-38)42-34-16-20-36(24-34)54(42)46(56)58-48(4,5)6/h7-14,17-18,21-22,25-26,33-36,41-42H,15-16,19-20,23-24H2,1-6H3,(H,49,51)(H,50,52)/t33-,34-,35-,36-,41+,42+/m1/s1.

What are the key properties of tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 776.98 g/mol, XLogP of 11.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4R)-3-[6-[4-[4-[2-[(1R,3S,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59610457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).