[(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C37H44FN5O6 — CID 66786662

About [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

[(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 66786662) has the molecular formula C37H44FN5O6 and a molecular weight of 673.79 g/mol. Its IUPAC name is [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 66786662
• Molecular Formula: C37H44FN5O6
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.33
• IUPAC Name: [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(C(=O)NCCOC)c(F)c4)cc3)NC(=O)O)C2)nc2ccccc21
• InChI: InChI=1S/C37H44FN5O6/c1-48-19-6-18-43-33-9-4-3-8-32(33)41-35(43)28-7-5-17-42(24-28)34(44)23-29(40-37(46)47)21-25-10-12-26(13-11-25)27-14-15-30(31(38)22-27)36(45)39-16-20-49-2/h3-4,8-15,22,28-29,40H,5-7,16-21,23-24H2,1-2H3,(H,39,45)(H,46,47)/t28-,29-/m1/s1
• InChIKey: OGAXPWYANVBDDU-FQLXRVMXSA-N
• XLogP: 5.23
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 66786662) is [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(C(=O)NCCOC)c(F)c4)cc3)NC(=O)O)C2)nc2ccccc21.

What is the InChIKey of [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is OGAXPWYANVBDDU-FQLXRVMXSA-N. The full InChI is InChI=1S/C37H44FN5O6/c1-48-19-6-18-43-33-9-4-3-8-32(33)41-35(43)28-7-5-17-42(24-28)34(44)23-29(40-37(46)47)21-25-10-12-26(13-11-25)27-14-15-30(31(38)22-27)36(45)39-16-20-49-2/h3-4,8-15,22,28-29,40H,5-7,16-21,23-24H2,1-2H3,(H,39,45)(H,46,47)/t28-,29-/m1/s1.

What are the key properties of [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

[(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 673.79 g/mol, XLogP of 5.23, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[3-fluoro-4-(2-methoxyethylcarbamoyl)phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66786662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).