[3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

C40H74N2O8 — CID 172537184

IUPAC[3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)NCCN(C)C(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C40H74N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-38(45)48-33-36(34-49-39(46)30-29-37(44)41-31-32-42(4)35(3)43)50-40(47)28-26-24-22-20-18-16-14-12-10-8-6-2/h36H,5-34H2,1-4H3,(H,41,44)
InChIKeyKIVPDBRBOKDYRS-UHFFFAOYSA-N
MW711.04 g/mol
LogP8.76
Rot. Bonds35

About [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

[3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 172537184) has the molecular formula C40H74N2O8 and a molecular weight of 711.04 g/mol. Its IUPAC name is [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID172537184
Molecular FormulaC40H74N2O8
Molecular Weight711.04 g/mol
Exact Mass710.54
IUPAC Name[3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)NCCN(C)C(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C40H74N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-38(45)48-33-36(34-49-39(46)30-29-37(44)41-31-32-42(4)35(3)43)50-40(47)28-26-24-22-20-18-16-14-12-10-8-6-2/h36H,5-34H2,1-4H3,(H,41,44)
InChIKeyKIVPDBRBOKDYRS-UHFFFAOYSA-N
XLogP8.76
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate
CID 134439722
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131778331
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131805386
[(2S)-2-dodecanoyloxy-3-pentadecanoyloxypropyl] docosanoate
CID 131809390
(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate
CID 138295775
1,3-di(dodecanoyloxy)propan-2-yl hexadecanoate
CID 87173362
[(2S)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 131779450
[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131803388
[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] icosanoate
CID 131806569
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] tetradecanoate
CID 131807412
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165247209
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 172537184) is [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)NCCN(C)C(C)=O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is KIVPDBRBOKDYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-38(45)48-33-36(34-49-39(46)30-29-37(44)41-31-32-42(4)35(3)43)50-40(47)28-26-24-22-20-18-16-14-12-10-8-6-2/h36H,5-34H2,1-4H3,(H,41,44).
What are the key properties of [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
[3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 711.04 g/mol, XLogP of 8.76, 35 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 172537184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).