2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate

C35H60N2O6 — CID 176872803

IUPAC2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC)C(=O)C(Cc1ccccc1)NCCO
InChIInChI=1S/C35H60N2O6/c1-3-5-7-9-11-13-18-22-33(39)42-28-25-37(26-29-43-34(40)23-19-14-12-10-8-6-4-2)35(41)32(36-24-27-38)30-31-20-16-15-17-21-31/h15-17,20-21,32,36,38H,3-14,18-19,22-30H2,1-2H3
InChIKeyFRESMOBIPLEBQK-UHFFFAOYSA-N
MW604.87 g/mol
LogP6.38
Rot. Bonds28

About 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate

2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate (PubChem CID 176872803) has the molecular formula C35H60N2O6 and a molecular weight of 604.87 g/mol. Its IUPAC name is 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate.

Molecular Properties

Compound Name2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate
PubChem CID176872803
Molecular FormulaC35H60N2O6
Molecular Weight604.87 g/mol
Exact Mass604.45
IUPAC Name2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC)C(=O)C(Cc1ccccc1)NCCO
InChIInChI=1S/C35H60N2O6/c1-3-5-7-9-11-13-18-22-33(39)42-28-25-37(26-29-43-34(40)23-19-14-12-10-8-6-4-2)35(41)32(36-24-27-38)30-31-20-16-15-17-21-31/h15-17,20-21,32,36,38H,3-14,18-19,22-30H2,1-2H3
InChIKeyFRESMOBIPLEBQK-UHFFFAOYSA-N
XLogP6.38
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate
CID 176872774
[1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 176872451
2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate
CID 176872718
decyl 5-phenylpentanoate
CID 91723581
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71069948
benzyl heptadecanoate
CID 522569
methyl 7-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]heptanoate;hydrochloride
CID 70402985
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812

Frequently Asked Questions

What is the IUPAC name of 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate?
The IUPAC name of 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate (CID 176872803) is 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate.
What is the SMILES notation for 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate?
The canonical SMILES for 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate is CCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC)C(=O)C(Cc1ccccc1)NCCO.
What is the InChIKey of 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate?
The InChIKey is FRESMOBIPLEBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N2O6/c1-3-5-7-9-11-13-18-22-33(39)42-28-25-37(26-29-43-34(40)23-19-14-12-10-8-6-4-2)35(41)32(36-24-27-38)30-31-20-16-15-17-21-31/h15-17,20-21,32,36,38H,3-14,18-19,22-30H2,1-2H3.
What are the key properties of 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate?
2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate has a molecular weight of 604.87 g/mol, XLogP of 6.38, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate is sourced from PubChem (CID 176872803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).