2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal

C24H44N2O9 — CID 123499344

IUPAC2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal
SMILESCC(C)C(C=O)NC(O)CCOCCOCCOCCOCCOCCOCCN1CC=CC1=O
InChIInChI=1S/C24H44N2O9/c1-21(2)22(20-27)25-23(28)5-8-30-10-12-32-14-16-34-18-19-35-17-15-33-13-11-31-9-7-26-6-3-4-24(26)29/h3-4,20-23,25,28H,5-19H2,1-2H3
InChIKeyYPINCVVIEBUGBQ-UHFFFAOYSA-N
MW504.62 g/mol
LogP0.01
Rot. Bonds25

About 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal

2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal (PubChem CID 123499344) has the molecular formula C24H44N2O9 and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal.

Molecular Properties

Compound Name2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal
PubChem CID123499344
Molecular FormulaC24H44N2O9
Molecular Weight504.62 g/mol
Exact Mass504.30
IUPAC Name2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal
SMILESCC(C)C(C=O)NC(O)CCOCCOCCOCCOCCOCCOCCN1CC=CC1=O
InChIInChI=1S/C24H44N2O9/c1-21(2)22(20-27)25-23(28)5-8-30-10-12-32-14-16-34-18-19-35-17-15-33-13-11-31-9-7-26-6-3-4-24(26)29/h3-4,20-23,25,28H,5-19H2,1-2H3
InChIKeyYPINCVVIEBUGBQ-UHFFFAOYSA-N
XLogP0.01
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal?
The IUPAC name of 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal (CID 123499344) is 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal.
What is the SMILES notation for 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal?
The canonical SMILES for 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal is CC(C)C(C=O)NC(O)CCOCCOCCOCCOCCOCCOCCN1CC=CC1=O.
What is the InChIKey of 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal?
The InChIKey is YPINCVVIEBUGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O9/c1-21(2)22(20-27)25-23(28)5-8-30-10-12-32-14-16-34-18-19-35-17-15-33-13-11-31-9-7-26-6-3-4-24(26)29/h3-4,20-23,25,28H,5-19H2,1-2H3.
What are the key properties of 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal?
2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal has a molecular weight of 504.62 g/mol, XLogP of 0.01, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxy-3-[2-[2-[2-[2-[2-[2-(5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-methylbutanal is sourced from PubChem (CID 123499344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).