benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C40H43N7O4 — CID 59533155

About benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 59533155) has the molecular formula C40H43N7O4 and a molecular weight of 685.83 g/mol. Its IUPAC name is benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 59533155
• Molecular Formula: C40H43N7O4
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.34
• IUPAC Name: benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CN1CC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7C[C@H]7N6C(=O)OCc6ccccc6)[nH]5)cc4)cc3)[nH]2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H43N7O4/c1-40(2,3)51-39(49)47-33(18-19-45(47)4)36-41-22-31(43-36)28-14-10-26(11-15-28)27-12-16-29(17-13-27)32-23-42-37(44-32)35-21-30-20-34(30)46(35)38(48)50-24-25-8-6-5-7-9-25/h5-17,22-23,30,33-35H,18-21,24H2,1-4H3,(H,41,43)(H,42,44)/t30?,33-,34+,35-/m0/s1
• InChIKey: WSXJJJQQVLSVAO-URGVVKBESA-N
• XLogP: 8.13
• TPSA: 119.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 59533155) is benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CN1CC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7C[C@H]7N6C(=O)OCc6ccccc6)[nH]5)cc4)cc3)[nH]2)N1C(=O)OC(C)(C)C.

What is the InChIKey of benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is WSXJJJQQVLSVAO-URGVVKBESA-N. The full InChI is InChI=1S/C40H43N7O4/c1-40(2,3)51-39(49)47-33(18-19-45(47)4)36-41-22-31(43-36)28-14-10-26(11-15-28)27-12-16-29(17-13-27)32-23-42-37(44-32)35-21-30-20-34(30)46(35)38(48)50-24-25-8-6-5-7-9-25/h5-17,22-23,30,33-35H,18-21,24H2,1-4H3,(H,41,43)(H,42,44)/t30?,33-,34+,35-/m0/s1.

What are the key properties of benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 685.83 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,3S)-3-[5-[4-[4-[2-[(3S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 59533155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).