(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate

C17H28N2O9 — CID 91502052

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate
SMILESCOCCOCCC(=O)NCCOCCOCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C17H28N2O9/c1-24-10-11-25-7-4-14(20)18-6-9-27-13-12-26-8-5-17(23)28-19-15(21)2-3-16(19)22/h2-3,21-22H,4-13H2,1H3,(H,18,20)
InChIKeyBIFUNJFUFKOPAF-UHFFFAOYSA-N
MW404.42 g/mol
LogP-0.55
Rot. Bonds16

About (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate (PubChem CID 91502052) has the molecular formula C17H28N2O9 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate
PubChem CID91502052
Molecular FormulaC17H28N2O9
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate
SMILESCOCCOCCC(=O)NCCOCCOCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C17H28N2O9/c1-24-10-11-25-7-4-14(20)18-6-9-27-13-12-26-8-5-17(23)28-19-15(21)2-3-16(19)22/h2-3,21-22H,4-13H2,1H3,(H,18,20)
InChIKeyBIFUNJFUFKOPAF-UHFFFAOYSA-N
XLogP-0.55
TPSA137.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate (CID 91502052) is (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate is COCCOCCC(=O)NCCOCCOCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate?
The InChIKey is BIFUNJFUFKOPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O9/c1-24-10-11-25-7-4-14(20)18-6-9-27-13-12-26-8-5-17(23)28-19-15(21)2-3-16(19)22/h2-3,21-22H,4-13H2,1H3,(H,18,20).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate has a molecular weight of 404.42 g/mol, XLogP of -0.55, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 91502052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).