2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid

C30H32F2N4O6 — CID 138716634

About 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid

2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid (PubChem CID 138716634) has the molecular formula C30H32F2N4O6 and a molecular weight of 582.60 g/mol. Its IUPAC name is 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid
• PubChem CID: 138716634
• Molecular Formula: C30H32F2N4O6
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.23
• IUPAC Name: 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid
• SMILES: CCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)c(F)c1
• InChI: InChI=1S/C30H32F2N4O6/c1-4-30(5-2,29(40)41)25-12-10-22(18-7-6-8-20(31)14-18)36(25)26(37)16-33-27(38)19-9-11-23(21(32)15-19)42-24-13-17(3)34-35-28(24)39/h6-9,11,13-15,22,25H,4-5,10,12,16H2,1-3H3,(H,33,38)(H,35,39)(H,40,41)/t22-,25+/m0/s1
• InChIKey: HSKOTVRINZPREG-WIOPSUGQSA-N
• XLogP: 4.50
• TPSA: 141.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid?

The IUPAC name of 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid (CID 138716634) is 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid.

What is the SMILES notation for 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid?

The canonical SMILES for 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid is CCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)c(F)c1.

What is the InChIKey of 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid?

The InChIKey is HSKOTVRINZPREG-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H32F2N4O6/c1-4-30(5-2,29(40)41)25-12-10-22(18-7-6-8-20(31)14-18)36(25)26(37)16-33-27(38)19-9-11-23(21(32)15-19)42-24-13-17(3)34-35-28(24)39/h6-9,11,13-15,22,25H,4-5,10,12,16H2,1-3H3,(H,33,38)(H,35,39)(H,40,41)/t22-,25+/m0/s1.

What are the key properties of 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid?

2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid has a molecular weight of 582.60 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-[(2R,5S)-1-[2-[[3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]acetyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 138716634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).