(2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate

C31H55N3O17 — CID 90746700

About (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate (PubChem CID 90746700) has the molecular formula C31H55N3O17 and a molecular weight of 741.78 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate
• PubChem CID: 90746700
• Molecular Formula: C31H55N3O17
• Molecular Weight: 741.78 g/mol
• Exact Mass: 741.35
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate
• SMILES: COCCOCCOCC(=O)NCCOCCOCC(COCCOCCNC(=O)COCCOCCOC)OCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C31H55N3O17/c1-40-9-11-44-15-19-48-23-27(35)32-5-7-42-13-17-46-21-26(50-25-31(39)51-34-29(37)3-4-30(34)38)22-47-18-14-43-8-6-33-28(36)24-49-20-16-45-12-10-41-2/h3-4,26,37-38H,5-25H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: IXBIXPNLORTPOR-UHFFFAOYSA-N
• XLogP: -2.10
• TPSA: 231.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.78
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate (CID 90746700) is (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate is COCCOCCOCC(=O)NCCOCCOCC(COCCOCCNC(=O)COCCOCCOC)OCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate?

The InChIKey is IXBIXPNLORTPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O17/c1-40-9-11-44-15-19-48-23-27(35)32-5-7-42-13-17-46-21-26(50-25-31(39)51-34-29(37)3-4-30(34)38)22-47-18-14-43-8-6-33-28(36)24-49-20-16-45-12-10-41-2/h3-4,26,37-38H,5-25H2,1-2H3,(H,32,35)(H,33,36).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate?

(2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate has a molecular weight of 741.78 g/mol, XLogP of -2.10, 36 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate is sourced from PubChem (CID 90746700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).