[(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C35H34FN7O3 — CID 68606331

About [(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-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-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 68606331) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-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-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 68606331
• Molecular Formula: C35H34FN7O3
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.27
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-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]5CCCN5)[nH]4)c(F)c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C35H34FN7O3/c36-26-18-24(14-15-25(26)29-20-38-32(41-29)27-8-4-16-37-27)21-10-12-22(13-11-21)28-19-39-33(40-28)30-9-5-17-43(30)34(44)31(42-35(45)46)23-6-2-1-3-7-23/h1-3,6-7,10-15,18-20,27,30-31,37,42H,4-5,8-9,16-17H2,(H,38,41)(H,39,40)(H,45,46)/t27-,30-,31+/m0/s1
• InChIKey: GEDOBDXIWJLOEK-FKCXQASGSA-N
• XLogP: 6.37
• TPSA: 139.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-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-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 68606331) is [(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-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-[3-fluoro-4-[2-[(2S)-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-[3-fluoro-4-[2-[(2S)-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]5CCCN5)[nH]4)c(F)c3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-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 GEDOBDXIWJLOEK-FKCXQASGSA-N. The full InChI is InChI=1S/C35H34FN7O3/c36-26-18-24(14-15-25(26)29-20-38-32(41-29)27-8-4-16-37-27)21-10-12-22(13-11-21)28-19-39-33(40-28)30-9-5-17-43(30)34(44)31(42-35(45)46)23-6-2-1-3-7-23/h1-3,6-7,10-15,18-20,27,30-31,37,42H,4-5,8-9,16-17H2,(H,38,41)(H,39,40)(H,45,46)/t27-,30-,31+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-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-[3-fluoro-4-[2-[(2S)-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 619.70 g/mol, XLogP of 6.37, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-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 68606331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).