2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid

C37H45NO6 — CID 67582396

IUPAC2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
SMILESCN(CCCCCc1ccc2ccccc2c1)C(=O)C(OCCCCCc1ccc2ccccc2c1)C(OCCO)C(=O)O
InChIInChI=1S/C37H45NO6/c1-38(22-10-2-4-12-28-18-20-30-14-6-8-16-32(30)26-28)36(40)34(35(37(41)42)44-25-23-39)43-24-11-3-5-13-29-19-21-31-15-7-9-17-33(31)27-29/h6-9,14-21,26-27,34-35,39H,2-5,10-13,22-25H2,1H3,(H,41,42)
InChIKeyVTVWSXQWNKHQSP-UHFFFAOYSA-N
MW599.77 g/mol
LogP6.42
Rot. Bonds19

About 2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid

2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid (PubChem CID 67582396) has the molecular formula C37H45NO6 and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
PubChem CID67582396
Molecular FormulaC37H45NO6
Molecular Weight599.77 g/mol
Exact Mass599.32
IUPAC Name2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
SMILESCN(CCCCCc1ccc2ccccc2c1)C(=O)C(OCCCCCc1ccc2ccccc2c1)C(OCCO)C(=O)O
InChIInChI=1S/C37H45NO6/c1-38(22-10-2-4-12-28-18-20-30-14-6-8-16-32(30)26-28)36(40)34(35(37(41)42)44-25-23-39)43-24-11-3-5-13-29-19-21-31-15-7-9-17-33(31)27-29/h6-9,14-21,26-27,34-35,39H,2-5,10-13,22-25H2,1H3,(H,41,42)
InChIKeyVTVWSXQWNKHQSP-UHFFFAOYSA-N
XLogP6.42
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?
The IUPAC name of 2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid (CID 67582396) is 2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?
The canonical SMILES for 2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid is CN(CCCCCc1ccc2ccccc2c1)C(=O)C(OCCCCCc1ccc2ccccc2c1)C(OCCO)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?
The InChIKey is VTVWSXQWNKHQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO6/c1-38(22-10-2-4-12-28-18-20-30-14-6-8-16-32(30)26-28)36(40)34(35(37(41)42)44-25-23-39)43-24-11-3-5-13-29-19-21-31-15-7-9-17-33(31)27-29/h6-9,14-21,26-27,34-35,39H,2-5,10-13,22-25H2,1H3,(H,41,42).
What are the key properties of 2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid?
2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid has a molecular weight of 599.77 g/mol, XLogP of 6.42, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid is sourced from PubChem (CID 67582396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).