[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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

C51H50N8O6 — CID 68775614

About [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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

[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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 68775614) has the molecular formula C51H50N8O6 and a molecular weight of 871.01 g/mol. Its IUPAC name is [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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: [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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: 68775614
• Molecular Formula: C51H50N8O6
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.39
• IUPAC Name: [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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(O)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](NC(=O)OC5CCCC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C51H50N8O6/c60-48(44(56-50(62)63)33-9-3-1-4-10-33)58-40-23-35(40)25-42(58)46-52-27-38(54-46)31-19-15-29(16-20-31)30-17-21-32(22-18-30)39-28-53-47(55-39)43-26-36-24-41(36)59(43)49(61)45(34-11-5-2-6-12-34)57-51(64)65-37-13-7-8-14-37/h1-6,9-12,15-22,27-28,35-37,40-45,56H,7-8,13-14,23-26H2,(H,52,54)(H,53,55)(H,57,64)(H,62,63)/t35-,36+,40-,41-,42+,43+,44-,45-/m1/s1
• InChIKey: PRZQMVFFKOYEJQ-BMTWEEKQSA-N
• XLogP: 8.88
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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 [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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 68775614) is [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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 [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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 [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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(O)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](NC(=O)OC5CCCC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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 PRZQMVFFKOYEJQ-BMTWEEKQSA-N. The full InChI is InChI=1S/C51H50N8O6/c60-48(44(56-50(62)63)33-9-3-1-4-10-33)58-40-23-35(40)25-42(58)46-52-27-38(54-46)31-19-15-29(16-20-31)30-17-21-32(22-18-30)39-28-53-47(55-39)43-26-36-24-41(36)59(43)49(61)45(34-11-5-2-6-12-34)57-51(64)65-37-13-7-8-14-37/h1-6,9-12,15-22,27-28,35-37,40-45,56H,7-8,13-14,23-26H2,(H,52,54)(H,53,55)(H,57,64)(H,62,63)/t35-,36+,40-,41-,42+,43+,44-,45-/m1/s1.

What are the key properties of [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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?

[(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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 871.01 g/mol, XLogP of 8.88, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5S)-2-[(2R)-2-(cyclopentyloxycarbonylamino)-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 68775614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).