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

C32H37FN4O5 — CID 138715950

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

2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid (PubChem CID 138715950) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid
• PubChem CID: 138715950
• Molecular Formula: C32H37FN4O5
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.27
• IUPAC Name: 2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid
• SMILES: CCC(CC)(C(=O)O)C1CCC(c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
• InChI: InChI=1S/C32H37FN4O5/c1-5-32(6-2,31(41)42)27-13-12-26(22-8-7-9-25(33)17-22)37(27)28(38)18-34-29(39)23-11-10-21(19(3)14-23)16-24-15-20(4)35-36-30(24)40/h7-11,14-15,17,26-27H,5-6,12-13,16,18H2,1-4H3,(H,34,39)(H,36,40)(H,41,42)
• InChIKey: DRHLPVRAINQIPO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 132.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid (CID 138715950) is 2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid.

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

The canonical SMILES for 2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid is CCC(CC)(C(=O)O)C1CCC(c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1.

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

The InChIKey is DRHLPVRAINQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-5-32(6-2,31(41)42)27-13-12-26(22-8-7-9-25(33)17-22)37(27)28(38)18-34-29(39)23-11-10-21(19(3)14-23)16-24-15-20(4)35-36-30(24)40/h7-11,14-15,17,26-27H,5-6,12-13,16,18H2,1-4H3,(H,34,39)(H,36,40)(H,41,42).

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

2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid has a molecular weight of 576.67 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 138715950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).