(2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate

C32H58N2O16 — CID 91436104

About (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate (PubChem CID 91436104) has the molecular formula C32H58N2O16 and a molecular weight of 726.81 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate
• PubChem CID: 91436104
• Molecular Formula: C32H58N2O16
• Molecular Weight: 726.81 g/mol
• Exact Mass: 726.38
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate
• SMILES: COCCOCCOCCOCCOCC(COCCOCCOCCOCCOC)OC(=O)NCCCCCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C32H58N2O16/c1-39-10-12-41-14-16-43-18-20-45-22-24-47-26-28(27-48-25-23-46-21-19-44-17-15-42-13-11-40-2)49-32(38)33-9-5-3-4-6-31(37)50-34-29(35)7-8-30(34)36/h7-8,28,35-36H,3-6,9-27H2,1-2H3,(H,33,38)
• InChIKey: DQWARJZMEQMBNT-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 202.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.81
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate (CID 91436104) is (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate is COCCOCCOCCOCCOCC(COCCOCCOCCOCCOC)OC(=O)NCCCCCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate?

The InChIKey is DQWARJZMEQMBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O16/c1-39-10-12-41-14-16-43-18-20-45-22-24-47-26-28(27-48-25-23-46-21-19-44-17-15-42-13-11-40-2)49-32(38)33-9-5-3-4-6-31(37)50-34-29(35)7-8-30(34)36/h7-8,28,35-36H,3-6,9-27H2,1-2H3,(H,33,38).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate?

(2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate has a molecular weight of 726.81 g/mol, XLogP of 0.94, 36 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate is sourced from PubChem (CID 91436104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).