3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid

C25H28N4O14 — CID 67251546

IUPAC3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid
SMILESO=C(O)CC(N1C(=O)CCC1=O)(N1C(=O)CCC1=O)C(C(=O)OCCOCCO)(N1C(=O)CCC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C25H28N4O14/c30-9-10-42-11-12-43-23(41)25(28-18(35)5-6-19(28)36,29-20(37)7-8-21(29)38)24(13-22(39)40,26-14(31)1-2-15(26)32)27-16(33)3-4-17(27)34/h30H,1-13H2,(H,39,40)
InChIKeyKLUOVQZBSKNENZ-UHFFFAOYSA-N
MW608.51 g/mol
LogP-3.00
Rot. Bonds13

About 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid

3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid (PubChem CID 67251546) has the molecular formula C25H28N4O14 and a molecular weight of 608.51 g/mol. Its IUPAC name is 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid
PubChem CID67251546
Molecular FormulaC25H28N4O14
Molecular Weight608.51 g/mol
Exact Mass608.16
IUPAC Name3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid
SMILESO=C(O)CC(N1C(=O)CCC1=O)(N1C(=O)CCC1=O)C(C(=O)OCCOCCO)(N1C(=O)CCC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C25H28N4O14/c30-9-10-42-11-12-43-23(41)25(28-18(35)5-6-19(28)36,29-20(37)7-8-21(29)38)24(13-22(39)40,26-14(31)1-2-15(26)32)27-16(33)3-4-17(27)34/h30H,1-13H2,(H,39,40)
InChIKeyKLUOVQZBSKNENZ-UHFFFAOYSA-N
XLogP-3.00
TPSA242.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 5-3.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid?
The IUPAC name of 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid (CID 67251546) is 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid?
The canonical SMILES for 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid is O=C(O)CC(N1C(=O)CCC1=O)(N1C(=O)CCC1=O)C(C(=O)OCCOCCO)(N1C(=O)CCC1=O)N1C(=O)CCC1=O.
What is the InChIKey of 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid?
The InChIKey is KLUOVQZBSKNENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O14/c30-9-10-42-11-12-43-23(41)25(28-18(35)5-6-19(28)36,29-20(37)7-8-21(29)38)24(13-22(39)40,26-14(31)1-2-15(26)32)27-16(33)3-4-17(27)34/h30H,1-13H2,(H,39,40).
What are the key properties of 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid?
3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid has a molecular weight of 608.51 g/mol, XLogP of -3.00, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrakis(2,5-dioxopyrrolidin-1-yl)-5-[2-(2-hydroxyethoxy)ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 67251546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).