(1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C40H44N6O4 — CID 66982236

About (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66982236) has the molecular formula C40H44N6O4 and a molecular weight of 672.83 g/mol. Its IUPAC name is (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 66982236
• Molecular Formula: C40H44N6O4
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.34
• IUPAC Name: (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@@H]7C[C@@]7(C(C)(C)C)N6C(=O)O)[nH]5)ccc4c3)cc2[nH]1
• InChI: InChI=1S/C40H44N6O4/c1-38(2,3)40-19-27(40)18-33(46(40)36(47)48)34-41-20-30(44-34)25-10-9-21-13-22(7-8-23(21)14-25)24-11-12-28-29(15-24)43-35(42-28)32-17-26-16-31(26)45(32)37(49)50-39(4,5)6/h7-15,20,26-27,31-33H,16-19H2,1-6H3,(H,41,44)(H,42,43)(H,47,48)/t26-,27-,31-,32+,33+,40-/m1/s1
• InChIKey: BCZSPPGORXLJKJ-HJYAPPJFSA-N
• XLogP: 9.07
• TPSA: 127.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 66982236) is (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@@H]7C[C@@]7(C(C)(C)C)N6C(=O)O)[nH]5)ccc4c3)cc2[nH]1.

What is the InChIKey of (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is BCZSPPGORXLJKJ-HJYAPPJFSA-N. The full InChI is InChI=1S/C40H44N6O4/c1-38(2,3)40-19-27(40)18-33(46(40)36(47)48)34-41-20-30(44-34)25-10-9-21-13-22(7-8-23(21)14-25)24-11-12-28-29(15-24)43-35(42-28)32-17-26-16-31(26)45(32)37(49)50-39(4,5)6/h7-15,20,26-27,31-33H,16-19H2,1-6H3,(H,41,44)(H,42,43)(H,47,48)/t26-,27-,31-,32+,33+,40-/m1/s1.

What are the key properties of (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

(1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 672.83 g/mol, XLogP of 9.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-1-tert-butyl-3-[5-[6-[2-[(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66982236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).