[(1R)-2-[(2S)-2-[5-[2-fluoro-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

C35H33F2N7O3 — CID 68605472

About [(1R)-2-[(2S)-2-[5-[2-fluoro-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-[2-fluoro-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 68605472) has the molecular formula C35H33F2N7O3 and a molecular weight of 637.69 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[2-fluoro-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-[2-fluoro-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: 68605472
• Molecular Formula: C35H33F2N7O3
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.26
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[2-fluoro-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)cc2F)[nH]1)c1ccccc1
• InChI: InChI=1S/C35H33F2N7O3/c36-25-16-21(10-12-23(25)28-18-39-32(41-28)27-8-4-14-38-27)22-11-13-24(26(37)17-22)29-19-40-33(42-29)30-9-5-15-44(30)34(45)31(43-35(46)47)20-6-2-1-3-7-20/h1-3,6-7,10-13,16-19,27,30-31,38,43H,4-5,8-9,14-15H2,(H,39,41)(H,40,42)(H,46,47)/t27-,30-,31+/m0/s1
• InChIKey: OLTXDYCHQPNASQ-FKCXQASGSA-N
• XLogP: 6.51
• TPSA: 139.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[2-fluoro-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-[2-fluoro-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 68605472) is [(1R)-2-[(2S)-2-[5-[2-fluoro-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-[2-fluoro-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-[2-fluoro-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)cc2F)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[2-fluoro-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 OLTXDYCHQPNASQ-FKCXQASGSA-N. The full InChI is InChI=1S/C35H33F2N7O3/c36-25-16-21(10-12-23(25)28-18-39-32(41-28)27-8-4-14-38-27)22-11-13-24(26(37)17-22)29-19-40-33(42-29)30-9-5-15-44(30)34(45)31(43-35(46)47)20-6-2-1-3-7-20/h1-3,6-7,10-13,16-19,27,30-31,38,43H,4-5,8-9,14-15H2,(H,39,41)(H,40,42)(H,46,47)/t27-,30-,31+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[2-fluoro-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-[2-fluoro-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 637.69 g/mol, XLogP of 6.51, 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-[2-fluoro-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 68605472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).