cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid

C54H54N8O6 — CID 87149766

About cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid

cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 87149766) has the molecular formula C54H54N8O6 and a molecular weight of 911.08 g/mol. Its IUPAC name is cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 87149766
• Molecular Formula: C54H54N8O6
• Molecular Weight: 911.08 g/mol
• Exact Mass: 910.42
• IUPAC Name: cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: O=C(N[C@@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](c5ccccc5)N(C(=O)O)C5CCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)OC1CCC1
• InChI: InChI=1S/C54H54N8O6/c63-51(47(35-9-3-1-4-10-35)59-53(65)68-40-15-8-16-40)61-43-25-37(43)27-45(61)49-55-29-41(57-49)33-21-17-31(18-22-33)32-19-23-34(24-20-32)42-30-56-50(58-42)46-28-38-26-44(38)62(46)52(64)48(36-11-5-2-6-12-36)60(54(66)67)39-13-7-14-39/h1-6,9-12,17-24,29-30,37-40,43-48H,7-8,13-16,25-28H2,(H,55,57)(H,56,58)(H,59,65)(H,66,67)/t37-,38+,43+,44+,45-,46-,47+,48+/m0/s1
• InChIKey: JLHZHWWVRHFFBX-PMOFZLRESA-N
• XLogP: 9.75
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.08
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 87149766) is cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid is O=C(N[C@@H](C(=O)N1[C@@H]2C[C@H]2C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](c5ccccc5)N(C(=O)O)C5CCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)OC1CCC1.

What is the InChIKey of cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is JLHZHWWVRHFFBX-PMOFZLRESA-N. The full InChI is InChI=1S/C54H54N8O6/c63-51(47(35-9-3-1-4-10-35)59-53(65)68-40-15-8-16-40)61-43-25-37(43)27-45(61)49-55-29-41(57-49)33-21-17-31(18-22-33)32-19-23-34(24-20-32)42-30-56-50(58-42)46-28-38-26-44(38)62(46)52(64)48(36-11-5-2-6-12-36)60(54(66)67)39-13-7-14-39/h1-6,9-12,17-24,29-30,37-40,43-48H,7-8,13-16,25-28H2,(H,55,57)(H,56,58)(H,59,65)(H,66,67)/t37-,38+,43+,44+,45-,46-,47+,48+/m0/s1.

What are the key properties of cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid?

cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 911.08 g/mol, XLogP of 9.75, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclobutyloxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 87149766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).