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

C32H34F4N4O6 — CID 138716355

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

2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid (PubChem CID 138716355) has the molecular formula C32H34F4N4O6 and a molecular weight of 646.64 g/mol. Its IUPAC name is 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid
• PubChem CID: 138716355
• Molecular Formula: C32H34F4N4O6
• Molecular Weight: 646.64 g/mol
• Exact Mass: 646.24
• IUPAC Name: 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid
• SMILES: CCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cc(F)cc(C(F)(F)F)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)cc1
• InChI: InChI=1S/C32H34F4N4O6/c1-5-31(6-2,30(44)45)26-12-11-24(20-14-21(32(34,35)36)16-22(33)15-20)40(26)29(43)18(4)37-27(41)19-7-9-23(10-8-19)46-25-13-17(3)38-39-28(25)42/h7-10,13-16,18,24,26H,5-6,11-12H2,1-4H3,(H,37,41)(H,39,42)(H,44,45)/t18-,24+,26-/m1/s1
• InChIKey: DXQBZKMUMNJRHL-VLGQDORFSA-N
• XLogP: 5.77
• TPSA: 141.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid (CID 138716355) is 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid.

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

The canonical SMILES for 2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid is CCC(CC)(C(=O)O)[C@H]1CC[C@@H](c2cc(F)cc(C(F)(F)F)c2)N1C(=O)[C@@H](C)NC(=O)c1ccc(Oc2cc(C)n[nH]c2=O)cc1.

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

The InChIKey is DXQBZKMUMNJRHL-VLGQDORFSA-N. The full InChI is InChI=1S/C32H34F4N4O6/c1-5-31(6-2,30(44)45)26-12-11-24(20-14-21(32(34,35)36)16-22(33)15-20)40(26)29(43)18(4)37-27(41)19-7-9-23(10-8-19)46-25-13-17(3)38-39-28(25)42/h7-10,13-16,18,24,26H,5-6,11-12H2,1-4H3,(H,37,41)(H,39,42)(H,44,45)/t18-,24+,26-/m1/s1.

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

2-ethyl-2-[(2R,5S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 646.64 g/mol, XLogP of 5.77, 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)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 138716355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).