3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol

C39H76N2O12 — CID 142314212

IUPAC3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol
SMILESCCC1CC(=O)N(CCC(=O)NCCCOCC(COCCOCCC(C)OCCC(C)(C)OC)OCCOCCC(C)OCCC(C)C)C1=O.CO
InChIInChI=1S/C38H72N2O11.CH4O/c1-9-33-27-36(42)40(37(33)43)17-11-35(41)39-16-10-18-47-28-34(51-26-25-46-20-13-31(4)49-21-12-30(2)3)29-48-24-23-45-19-14-32(5)50-22-15-38(6,7)44-8;1-2/h30-34H,9-29H2,1-8H3,(H,39,41);2H,1H3
InChIKeyRYAQNNYQLHERNE-UHFFFAOYSA-N
MW765.04 g/mol
LogP4.18
Rot. Bonds34

About 3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol

3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol (PubChem CID 142314212) has the molecular formula C39H76N2O12 and a molecular weight of 765.04 g/mol. Its IUPAC name is 3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol.

Molecular Properties

Compound Name3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol
PubChem CID142314212
Molecular FormulaC39H76N2O12
Molecular Weight765.04 g/mol
Exact Mass764.54
IUPAC Name3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol
SMILESCCC1CC(=O)N(CCC(=O)NCCCOCC(COCCOCCC(C)OCCC(C)(C)OC)OCCOCCC(C)OCCC(C)C)C1=O.CO
InChIInChI=1S/C38H72N2O11.CH4O/c1-9-33-27-36(42)40(37(33)43)17-11-35(41)39-16-10-18-47-28-34(51-26-25-46-20-13-31(4)49-21-12-30(2)3)29-48-24-23-45-19-14-32(5)50-22-15-38(6,7)44-8;1-2/h30-34H,9-29H2,1-8H3,(H,39,41);2H,1H3
InChIKeyRYAQNNYQLHERNE-UHFFFAOYSA-N
XLogP4.18
TPSA160.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.04
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol?
The IUPAC name of 3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol (CID 142314212) is 3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol.
What is the SMILES notation for 3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol?
The canonical SMILES for 3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol is CCC1CC(=O)N(CCC(=O)NCCCOCC(COCCOCCC(C)OCCC(C)(C)OC)OCCOCCC(C)OCCC(C)C)C1=O.CO.
What is the InChIKey of 3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol?
The InChIKey is RYAQNNYQLHERNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O11.CH4O/c1-9-33-27-36(42)40(37(33)43)17-11-35(41)39-16-10-18-47-28-34(51-26-25-46-20-13-31(4)49-21-12-30(2)3)29-48-24-23-45-19-14-32(5)50-22-15-38(6,7)44-8;1-2/h30-34H,9-29H2,1-8H3,(H,39,41);2H,1H3.
What are the key properties of 3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol?
3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol has a molecular weight of 765.04 g/mol, XLogP of 4.18, 34 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-[3-[2-[3-(3-methoxy-3-methylbutoxy)butoxy]ethoxy]-2-[2-[3-(3-methylbutoxy)butoxy]ethoxy]propoxy]propyl]propanamide;methanol is sourced from PubChem (CID 142314212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).