[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C41H42N8O4 — CID 68605217

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 68605217) has the molecular formula C41H42N8O4 and a molecular weight of 710.84 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 68605217
• Molecular Formula: C41H42N8O4
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.33
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: O=C(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5C[C@@H]6C[C@@H]6N5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C41H42N8O4/c50-39(31-21-29-20-30(29)44-31)48-18-4-8-34(48)37-42-22-32(45-37)26-14-10-24(11-15-26)25-12-16-27(17-13-25)33-23-43-38(46-33)35-9-5-19-49(35)40(51)36(47-41(52)53)28-6-2-1-3-7-28/h1-3,6-7,10-17,22-23,29-31,34-36,44,47H,4-5,8-9,18-21H2,(H,42,45)(H,43,46)(H,52,53)/t29-,30-,31-,34-,35-,36+/m0/s1
• InChIKey: HBJBTNGAQATGLF-OCGZNCADSA-N
• XLogP: 6.22
• TPSA: 159.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 68605217) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

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

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is O=C(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5C[C@@H]6C[C@@H]6N5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

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

The InChIKey is HBJBTNGAQATGLF-OCGZNCADSA-N. The full InChI is InChI=1S/C41H42N8O4/c50-39(31-21-29-20-30(29)44-31)48-18-4-8-34(48)37-42-22-32(45-37)26-14-10-24(11-15-26)25-12-16-27(17-13-25)33-23-43-38(46-33)35-9-5-19-49(35)40(51)36(47-41(52)53)28-6-2-1-3-7-28/h1-3,6-7,10-17,22-23,29-31,34-36,44,47H,4-5,8-9,18-21H2,(H,42,45)(H,43,46)(H,52,53)/t29-,30-,31-,34-,35-,36+/m0/s1.

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

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 710.84 g/mol, XLogP of 6.22, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 68605217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).