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

C40H40F2N8O4 — CID 68606302

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4,4-difluoropyrrolidine-2-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-[(2R)-4,4-difluoropyrrolidine-2-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 68606302) has the molecular formula C40H40F2N8O4 and a molecular weight of 734.81 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4,4-difluoropyrrolidine-2-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-[(2R)-4,4-difluoropyrrolidine-2-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: 68606302
• Molecular Formula: C40H40F2N8O4
• Molecular Weight: 734.81 g/mol
• Exact Mass: 734.31
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4,4-difluoropyrrolidine-2-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]5CC(F)(F)CN5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C40H40F2N8O4/c41-40(42)20-29(45-23-40)37(51)49-18-4-8-32(49)35-43-21-30(46-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-44-36(47-31)33-9-5-19-50(33)38(52)34(48-39(53)54)28-6-2-1-3-7-28/h1-3,6-7,10-17,21-22,29,32-34,45,48H,4-5,8-9,18-20,23H2,(H,43,46)(H,44,47)(H,53,54)/t29-,32+,33+,34-/m1/s1
• InChIKey: RHQCNUZAJNLKIC-ODRDEDCPSA-N
• XLogP: 6.47
• TPSA: 159.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.81
LogP ≤ 5	6.47
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-[(2R)-4,4-difluoropyrrolidine-2-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-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 68606302) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4,4-difluoropyrrolidine-2-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-[(2R)-4,4-difluoropyrrolidine-2-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-[(2R)-4,4-difluoropyrrolidine-2-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]5CC(F)(F)CN5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4,4-difluoropyrrolidine-2-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 RHQCNUZAJNLKIC-ODRDEDCPSA-N. The full InChI is InChI=1S/C40H40F2N8O4/c41-40(42)20-29(45-23-40)37(51)49-18-4-8-32(49)35-43-21-30(46-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-44-36(47-31)33-9-5-19-50(33)38(52)34(48-39(53)54)28-6-2-1-3-7-28/h1-3,6-7,10-17,21-22,29,32-34,45,48H,4-5,8-9,18-20,23H2,(H,43,46)(H,44,47)(H,53,54)/t29-,32+,33+,34-/m1/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4,4-difluoropyrrolidine-2-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-[(2R)-4,4-difluoropyrrolidine-2-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 734.81 g/mol, XLogP of 6.47, 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-[(2R)-4,4-difluoropyrrolidine-2-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 68606302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).