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

C44H82N2O16 — CID 90831416

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

(2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate (PubChem CID 90831416) has the molecular formula C44H82N2O16 and a molecular weight of 895.14 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate
• PubChem CID: 90831416
• Molecular Formula: C44H82N2O16
• Molecular Weight: 895.14 g/mol
• Exact Mass: 894.57
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate
• SMILES: CCCCCCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCCCCCC)OC(=O)NCCCCCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C44H82N2O16/c1-3-5-7-9-14-20-51-22-24-53-26-28-55-30-32-57-34-36-59-38-40(61-44(50)45-19-13-11-12-16-43(49)62-46-41(47)17-18-42(46)48)39-60-37-35-58-33-31-56-29-27-54-25-23-52-21-15-10-8-6-4-2/h17-18,40,47-48H,3-16,19-39H2,1-2H3,(H,45,50)
• InChIKey: MTOJBVBRGOBVAB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 202.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.14
LogP ≤ 5	5.62
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-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate (CID 90831416) is (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-heptoxyethoxy)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-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate is CCCCCCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCCCCCC)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-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate?

The InChIKey is MTOJBVBRGOBVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82N2O16/c1-3-5-7-9-14-20-51-22-24-53-26-28-55-30-32-57-34-36-59-38-40(61-44(50)45-19-13-11-12-16-43(49)62-46-41(47)17-18-42(46)48)39-60-37-35-58-33-31-56-29-27-54-25-23-52-21-15-10-8-6-4-2/h17-18,40,47-48H,3-16,19-39H2,1-2H3,(H,45,50).

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

(2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate has a molecular weight of 895.14 g/mol, XLogP of 5.62, 48 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-heptoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate is sourced from PubChem (CID 90831416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).