(2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate

C24H38N2O9 — CID 123140858

IUPAC(2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate
SMILESCC(C)(CCCC(=O)ON1CCCC1=O)OCCC(C)(C)OCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C24H38N2O9/c1-23(2,13-5-9-21(30)34-25-15-6-8-18(25)27)33-17-14-24(3,4)32-16-7-10-22(31)35-26-19(28)11-12-20(26)29/h11-12,28-29H,5-10,13-17H2,1-4H3
InChIKeyJNYSZNPEPDCSPL-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.87
Rot. Bonds15

About (2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate

(2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate (PubChem CID 123140858) has the molecular formula C24H38N2O9 and a molecular weight of 498.57 g/mol. Its IUPAC name is (2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate.

Molecular Properties

Compound Name(2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate
PubChem CID123140858
Molecular FormulaC24H38N2O9
Molecular Weight498.57 g/mol
Exact Mass498.26
IUPAC Name(2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate
SMILESCC(C)(CCCC(=O)ON1CCCC1=O)OCCC(C)(C)OCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C24H38N2O9/c1-23(2,13-5-9-21(30)34-25-15-6-8-18(25)27)33-17-14-24(3,4)32-16-7-10-22(31)35-26-19(28)11-12-20(26)29/h11-12,28-29H,5-10,13-17H2,1-4H3
InChIKeyJNYSZNPEPDCSPL-UHFFFAOYSA-N
XLogP2.87
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
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-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate?
The IUPAC name of (2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate (CID 123140858) is (2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate.
What is the SMILES notation for (2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate?
The canonical SMILES for (2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate is CC(C)(CCCC(=O)ON1CCCC1=O)OCCC(C)(C)OCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate?
The InChIKey is JNYSZNPEPDCSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O9/c1-23(2,13-5-9-21(30)34-25-15-6-8-18(25)27)33-17-14-24(3,4)32-16-7-10-22(31)35-26-19(28)11-12-20(26)29/h11-12,28-29H,5-10,13-17H2,1-4H3.
What are the key properties of (2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate?
(2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate has a molecular weight of 498.57 g/mol, XLogP of 2.87, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxopyrrolidin-1-yl) 5-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-3-methylbutoxy]-5-methylhexanoate is sourced from PubChem (CID 123140858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).