5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid

C34H64N8O7S — CID 143632842

About 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid

5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid (PubChem CID 143632842) has the molecular formula C34H64N8O7S and a molecular weight of 729.00 g/mol. Its IUPAC name is 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid
• PubChem CID: 143632842
• Molecular Formula: C34H64N8O7S
• Molecular Weight: 729.00 g/mol
• Exact Mass: 728.46
• IUPAC Name: 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid
• SMILES: CC(CCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)NS
• InChI: InChI=1S/C34H64N8O7S/c1-28(40-50)17-15-16-22-35-33(45)27-49-26-25-48-24-23-36-31(43)21-20-29(34(46)47)37-32(44)19-14-12-10-8-6-4-2-3-5-7-9-11-13-18-30-38-41-42-39-30/h28-29,40,50H,2-27H2,1H3,(H,35,45)(H,36,43)(H,37,44)(H,46,47)(H,38,39,41,42)
• InChIKey: NYXWIMWSCJJAII-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 209.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.00
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid?

The IUPAC name of 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid (CID 143632842) is 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid.

What is the SMILES notation for 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid?

The canonical SMILES for 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid is CC(CCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O)NS.

What is the InChIKey of 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid?

The InChIKey is NYXWIMWSCJJAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N8O7S/c1-28(40-50)17-15-16-22-35-33(45)27-49-26-25-48-24-23-36-31(43)21-20-29(34(46)47)37-32(44)19-14-12-10-8-6-4-2-3-5-7-9-11-13-18-30-38-41-42-39-30/h28-29,40,50H,2-27H2,1H3,(H,35,45)(H,36,43)(H,37,44)(H,46,47)(H,38,39,41,42).

What are the key properties of 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid?

5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid has a molecular weight of 729.00 g/mol, XLogP of 3.81, 35 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-5-[2-[2-[2-oxo-2-[5-(sulfanylamino)hexylamino]ethoxy]ethoxy]ethylamino]-2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]pentanoic acid is sourced from PubChem (CID 143632842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).