3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid

C36H41NO7 — CID 67580830

IUPAC3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
SMILESCC(=O)COC(C(=O)O)C(OCCCCOc1ccc2ccccc2c1)C(=O)NCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C36H41NO7/c1-26(38)25-44-34(36(40)41)33(43-22-10-9-21-42-32-19-18-29-13-5-7-15-31(29)24-32)35(39)37-20-8-2-3-11-27-16-17-28-12-4-6-14-30(28)23-27/h4-7,12-19,23-24,33-34H,2-3,8-11,20-22,25H2,1H3,(H,37,39)(H,40,41)
InChIKeyRZZUIUCCGTVIMB-UHFFFAOYSA-N
MW599.72 g/mol
LogP6.13
Rot. Bonds19

About 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid

3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid (PubChem CID 67580830) has the molecular formula C36H41NO7 and a molecular weight of 599.72 g/mol. Its IUPAC name is 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid.

Molecular Properties

Compound Name3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
PubChem CID67580830
Molecular FormulaC36H41NO7
Molecular Weight599.72 g/mol
Exact Mass599.29
IUPAC Name3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
SMILESCC(=O)COC(C(=O)O)C(OCCCCOc1ccc2ccccc2c1)C(=O)NCCCCCc1ccc2ccccc2c1
InChIInChI=1S/C36H41NO7/c1-26(38)25-44-34(36(40)41)33(43-22-10-9-21-42-32-19-18-29-13-5-7-15-31(29)24-32)35(39)37-20-8-2-3-11-27-16-17-28-12-4-6-14-30(28)23-27/h4-7,12-19,23-24,33-34H,2-3,8-11,20-22,25H2,1H3,(H,37,39)(H,40,41)
InChIKeyRZZUIUCCGTVIMB-UHFFFAOYSA-N
XLogP6.13
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid?
The IUPAC name of 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid (CID 67580830) is 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid.
What is the SMILES notation for 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid?
The canonical SMILES for 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid is CC(=O)COC(C(=O)O)C(OCCCCOc1ccc2ccccc2c1)C(=O)NCCCCCc1ccc2ccccc2c1.
What is the InChIKey of 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid?
The InChIKey is RZZUIUCCGTVIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO7/c1-26(38)25-44-34(36(40)41)33(43-22-10-9-21-42-32-19-18-29-13-5-7-15-31(29)24-32)35(39)37-20-8-2-3-11-27-16-17-28-12-4-6-14-30(28)23-27/h4-7,12-19,23-24,33-34H,2-3,8-11,20-22,25H2,1H3,(H,37,39)(H,40,41).
What are the key properties of 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid?
3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid has a molecular weight of 599.72 g/mol, XLogP of 6.13, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid is sourced from PubChem (CID 67580830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).