4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid

C23H46N3O13P — CID 59728788

About 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid

4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid (PubChem CID 59728788) has the molecular formula C23H46N3O13P and a molecular weight of 603.60 g/mol. Its IUPAC name is 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid
• PubChem CID: 59728788
• Molecular Formula: C23H46N3O13P
• Molecular Weight: 603.60 g/mol
• Exact Mass: 603.28
• IUPAC Name: 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid
• SMILES: COCCOCCNC(=O)OCC(COC(=O)NCOCCOC)OCCCC(=O)NCCCCOP(C)(=O)O
• InChI: InChI=1S/C23H46N3O13P/c1-32-13-15-34-12-9-25-22(28)37-17-20(18-38-23(29)26-19-35-16-14-33-2)36-10-6-7-21(27)24-8-4-5-11-39-40(3,30)31/h20H,4-19H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)
• InChIKey: CVOQJXXFJJYEEI-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 198.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid?

The IUPAC name of 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid (CID 59728788) is 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid.

What is the SMILES notation for 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid?

The canonical SMILES for 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid is COCCOCCNC(=O)OCC(COC(=O)NCOCCOC)OCCCC(=O)NCCCCOP(C)(=O)O.

What is the InChIKey of 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid?

The InChIKey is CVOQJXXFJJYEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N3O13P/c1-32-13-15-34-12-9-25-22(28)37-17-20(18-38-23(29)26-19-35-16-14-33-2)36-10-6-7-21(27)24-8-4-5-11-39-40(3,30)31/h20H,4-19H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31).

What are the key properties of 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid?

4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid has a molecular weight of 603.60 g/mol, XLogP of 0.62, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[2-(2-methoxyethoxy)ethylcarbamoyloxy]-3-(2-methoxyethoxymethylcarbamoyloxy)propan-2-yl]oxybutanoylamino]butoxy-methylphosphinic acid is sourced from PubChem (CID 59728788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).