[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate

C40H40F2N8O4 — CID 122639985

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate (PubChem CID 122639985) 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-[(2S)-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] carbamate.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate
• PubChem CID: 122639985
• 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-[(2S)-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] carbamate
• SMILES: NC(=O)O[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(46-23-40)37(51)49-18-4-8-32(49)35-44-21-30(47-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-45-36(48-31)33-9-5-19-50(33)38(52)34(54-39(43)53)28-6-2-1-3-7-28/h1-3,6-7,10-17,21-22,29,32-34,46H,4-5,8-9,18-20,23H2,(H2,43,53)(H,44,47)(H,45,48)/t29-,32-,33-,34+/m0/s1
• InChIKey: KUIBKQXUOSYGJX-TUONYQKMSA-N
• XLogP: 6.29
• TPSA: 162.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.81
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate (CID 122639985) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate is NC(=O)O[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-[(2S)-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] carbamate?

The InChIKey is KUIBKQXUOSYGJX-TUONYQKMSA-N. The full InChI is InChI=1S/C40H40F2N8O4/c41-40(42)20-29(46-23-40)37(51)49-18-4-8-32(49)35-44-21-30(47-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-45-36(48-31)33-9-5-19-50(33)38(52)34(54-39(43)53)28-6-2-1-3-7-28/h1-3,6-7,10-17,21-22,29,32-34,46H,4-5,8-9,18-20,23H2,(H2,43,53)(H,44,47)(H,45,48)/t29-,32-,33-,34+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate?

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate has a molecular weight of 734.81 g/mol, XLogP of 6.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-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] carbamate is sourced from PubChem (CID 122639985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).