4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate

C55H106N2O5 — CID 168892020

IUPAC4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
SMILESCCCCCCC(CCCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCCC)CCCCCC)C(=O)CCN1CCCC1
InChIInChI=1S/C55H106N2O5/c1-5-9-13-23-35-51(36-24-14-10-6-2)39-33-49-61-54(59)41-27-19-17-21-29-46-57(53(58)43-48-56-44-31-32-45-56)47-30-22-18-20-28-42-55(60)62-50-34-40-52(37-25-15-11-7-3)38-26-16-12-8-4/h51-52H,5-50H2,1-4H3
InChIKeyZWIFGJOYULQORQ-UHFFFAOYSA-N
MW875.46 g/mol
LogP15.74
Rot. Bonds47

About 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate

4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate (PubChem CID 168892020) has the molecular formula C55H106N2O5 and a molecular weight of 875.46 g/mol. Its IUPAC name is 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate.

Molecular Properties

Compound Name4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
PubChem CID168892020
Molecular FormulaC55H106N2O5
Molecular Weight875.46 g/mol
Exact Mass874.81
IUPAC Name4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
SMILESCCCCCCC(CCCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCCC)CCCCCC)C(=O)CCN1CCCC1
InChIInChI=1S/C55H106N2O5/c1-5-9-13-23-35-51(36-24-14-10-6-2)39-33-49-61-54(59)41-27-19-17-21-29-46-57(53(58)43-48-56-44-31-32-45-56)47-30-22-18-20-28-42-55(60)62-50-34-40-52(37-25-15-11-7-3)38-26-16-12-8-4/h51-52H,5-50H2,1-4H3
InChIKeyZWIFGJOYULQORQ-UHFFFAOYSA-N
XLogP15.74
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.46
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate 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

6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid
CID 168892136
[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate
CID 176630173
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
2-piperidin-1-ylethyl hexanoate
CID 59204070
propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245
4-methylpentyl 4-(diheptylamino)-4-oxobutanoate
CID 91737579

Frequently Asked Questions

What is the IUPAC name of 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate?
The IUPAC name of 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate (CID 168892020) is 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate.
What is the SMILES notation for 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate?
The canonical SMILES for 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate is CCCCCCC(CCCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCCC)CCCCCC)C(=O)CCN1CCCC1.
What is the InChIKey of 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate?
The InChIKey is ZWIFGJOYULQORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106N2O5/c1-5-9-13-23-35-51(36-24-14-10-6-2)39-33-49-61-54(59)41-27-19-17-21-29-46-57(53(58)43-48-56-44-31-32-45-56)47-30-22-18-20-28-42-55(60)62-50-34-40-52(37-25-15-11-7-3)38-26-16-12-8-4/h51-52H,5-50H2,1-4H3.
What are the key properties of 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate?
4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate has a molecular weight of 875.46 g/mol, XLogP of 15.74, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate is sourced from PubChem (CID 168892020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).