4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate

C27H54N2O6 — CID 134487384

IUPAC4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate
SMILESCC(C)CCCOC(=O)CCCCNCCOCCOCCNCCCCC(=O)OCCC(C)C
InChIInChI=1S/C27H54N2O6/c1-24(2)10-9-18-34-26(30)11-5-7-14-28-16-20-32-22-23-33-21-17-29-15-8-6-12-27(31)35-19-13-25(3)4/h24-25,28-29H,5-23H2,1-4H3
InChIKeyFRLMHQHQEPITRM-UHFFFAOYSA-N
MW502.74 g/mol
LogP4.11
Rot. Bonds26

About 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate

4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate (PubChem CID 134487384) has the molecular formula C27H54N2O6 and a molecular weight of 502.74 g/mol. Its IUPAC name is 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate.

Molecular Properties

Compound Name4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate
PubChem CID134487384
Molecular FormulaC27H54N2O6
Molecular Weight502.74 g/mol
Exact Mass502.40
IUPAC Name4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate
SMILESCC(C)CCCOC(=O)CCCCNCCOCCOCCNCCCCC(=O)OCCC(C)C
InChIInChI=1S/C27H54N2O6/c1-24(2)10-9-18-34-26(30)11-5-7-14-28-16-20-32-22-23-33-21-17-29-15-8-6-12-27(31)35-19-13-25(3)4/h24-25,28-29H,5-23H2,1-4H3
InChIKeyFRLMHQHQEPITRM-UHFFFAOYSA-N
XLogP4.11
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.74
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 5-[2-[2-[2-[[4-(2-methylpropoxy)-4-oxobutyl]amino]ethoxy]ethoxy]ethylamino]pentanoate
CID 134487391
2-[2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141228778
2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141056021
bis(4-methylpentyl) heptadecanedioate
CID 87117081
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
4-methylpentyl 16-methylheptadecanoate
CID 118937191
bis(3-methylbutyl) tetradecanedioate
CID 87116358
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
14-methylpentadecyl 9-methyldecanoate
CID 139914480
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate?
The IUPAC name of 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate (CID 134487384) is 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate.
What is the SMILES notation for 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate?
The canonical SMILES for 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate is CC(C)CCCOC(=O)CCCCNCCOCCOCCNCCCCC(=O)OCCC(C)C.
What is the InChIKey of 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate?
The InChIKey is FRLMHQHQEPITRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2O6/c1-24(2)10-9-18-34-26(30)11-5-7-14-28-16-20-32-22-23-33-21-17-29-15-8-6-12-27(31)35-19-13-25(3)4/h24-25,28-29H,5-23H2,1-4H3.
What are the key properties of 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate?
4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate has a molecular weight of 502.74 g/mol, XLogP of 4.11, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 5-[2-[2-[2-[[5-(3-methylbutoxy)-5-oxopentyl]amino]ethoxy]ethoxy]ethylamino]pentanoate is sourced from PubChem (CID 134487384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).