[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate

C54H102N2O9 — CID 134399261

IUPAC[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)NC(=O)CCC(=O)OCCN(C)C
InChIInChI=1S/C54H102N2O9/c1-6-9-12-15-18-21-24-27-30-33-36-39-50(58)63-46-54(55-49(57)42-43-53(61)62-45-44-56(4)5,47-64-51(59)40-37-34-31-28-25-22-19-16-13-10-7-2)48-65-52(60)41-38-35-32-29-26-23-20-17-14-11-8-3/h6-48H2,1-5H3,(H,55,57)
InChIKeyKQQBHVMTGBDCGA-UHFFFAOYSA-N
MW923.41 g/mol
LogP13.46
Rot. Bonds49

About [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate

[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate (PubChem CID 134399261) has the molecular formula C54H102N2O9 and a molecular weight of 923.41 g/mol. Its IUPAC name is [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate.

Molecular Properties

Compound Name[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate
PubChem CID134399261
Molecular FormulaC54H102N2O9
Molecular Weight923.41 g/mol
Exact Mass922.76
IUPAC Name[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)NC(=O)CCC(=O)OCCN(C)C
InChIInChI=1S/C54H102N2O9/c1-6-9-12-15-18-21-24-27-30-33-36-39-50(58)63-46-54(55-49(57)42-43-53(61)62-45-44-56(4)5,47-64-51(59)40-37-34-31-28-25-22-19-16-13-10-7-2)48-65-52(60)41-38-35-32-29-26-23-20-17-14-11-8-3/h6-48H2,1-5H3,(H,55,57)
InChIKeyKQQBHVMTGBDCGA-UHFFFAOYSA-N
XLogP13.46
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.41
LogP ≤ 513.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate with MolForge

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Related Compounds

4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 134205292
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate
CID 102336416
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
(Z)-but-2-enedioic acid;2-(dimethylamino)ethyl heptanoate
CID 20841178
[2-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-octanoylamino]-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate
CID 155426815
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25269776
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25270442
[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate
CID 101219690
3-(dimethylamino)propanoic acid;dioctadecyl butanedioate
CID 177149030
dodecyl 3-(dimethylamino)propanoate
CID 11483031

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate?
The IUPAC name of [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate (CID 134399261) is [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate.
What is the SMILES notation for [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate?
The canonical SMILES for [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)NC(=O)CCC(=O)OCCN(C)C.
What is the InChIKey of [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate?
The InChIKey is KQQBHVMTGBDCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102N2O9/c1-6-9-12-15-18-21-24-27-30-33-36-39-50(58)63-46-54(55-49(57)42-43-53(61)62-45-44-56(4)5,47-64-51(59)40-37-34-31-28-25-22-19-16-13-10-7-2)48-65-52(60)41-38-35-32-29-26-23-20-17-14-11-8-3/h6-48H2,1-5H3,(H,55,57).
What are the key properties of [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate?
[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate has a molecular weight of 923.41 g/mol, XLogP of 13.46, 49 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate is sourced from PubChem (CID 134399261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).