2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid

C32H58N6O9S — CID 159772365

About 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid

2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid (PubChem CID 159772365) has the molecular formula C32H58N6O9S and a molecular weight of 702.92 g/mol. Its IUPAC name is 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
• PubChem CID: 159772365
• Molecular Formula: C32H58N6O9S
• Molecular Weight: 702.92 g/mol
• Exact Mass: 702.40
• IUPAC Name: 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
• SMILES: CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O
• InChI: InChI=1S/C32H58N6O9S/c1-2-27(32(42)43)25-28(39)26-47-23-22-46-21-20-33-30(40)19-16-24-48(44,45)36-31(41)18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-29-34-37-38-35-29/h27H,2-26H2,1H3,(H,33,40)(H,36,41)(H,42,43)(H,34,35,37,38)
• InChIKey: KDKWZAPXXQEZEG-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 219.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.92
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?

The IUPAC name of 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid (CID 159772365) is 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid.

What is the SMILES notation for 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?

The canonical SMILES for 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid is CCC(CC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O.

What is the InChIKey of 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?

The InChIKey is KDKWZAPXXQEZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N6O9S/c1-2-27(32(42)43)25-28(39)26-47-23-22-46-21-20-33-30(40)19-16-24-48(44,45)36-31(41)18-15-13-11-9-7-5-3-4-6-8-10-12-14-17-29-34-37-38-35-29/h27H,2-26H2,1H3,(H,33,40)(H,36,41)(H,42,43)(H,34,35,37,38).

What are the key properties of 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid?

2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid has a molecular weight of 702.92 g/mol, XLogP of 3.65, 33 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid is sourced from PubChem (CID 159772365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).