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

C16H19N3O8 — CID 91186416

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate
SMILESO=C(CCN1C(=O)C=CC1=O)NCCOCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H19N3O8/c20-11(5-8-18-12(21)1-2-13(18)22)17-7-10-26-9-6-16(25)27-19-14(23)3-4-15(19)24/h1-4,23-24H,5-10H2,(H,17,20)
InChIKeyHGGRAORVIWEYIB-UHFFFAOYSA-N
MW381.34 g/mol
LogP-1.31
Rot. Bonds10

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

(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate (PubChem CID 91186416) has the molecular formula C16H19N3O8 and a molecular weight of 381.34 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate
PubChem CID91186416
Molecular FormulaC16H19N3O8
Molecular Weight381.34 g/mol
Exact Mass381.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate
SMILESO=C(CCN1C(=O)C=CC1=O)NCCOCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H19N3O8/c20-11(5-8-18-12(21)1-2-13(18)22)17-7-10-26-9-6-16(25)27-19-14(23)3-4-15(19)24/h1-4,23-24H,5-10H2,(H,17,20)
InChIKeyHGGRAORVIWEYIB-UHFFFAOYSA-N
XLogP-1.31
TPSA147.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate (CID 91186416) is (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate is O=C(CCN1C(=O)C=CC1=O)NCCOCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate?
The InChIKey is HGGRAORVIWEYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O8/c20-11(5-8-18-12(21)1-2-13(18)22)17-7-10-26-9-6-16(25)27-19-14(23)3-4-15(19)24/h1-4,23-24H,5-10H2,(H,17,20).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate has a molecular weight of 381.34 g/mol, XLogP of -1.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoate is sourced from PubChem (CID 91186416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).