[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate

C41H79NO7 — CID 143880292

IUPAC[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)NC(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C41H79NO7/c1-8-10-12-14-16-18-20-22-24-26-28-30-37(43)47-34-36(42-39(45)41(5,6)49-33-32-40(3,4)46-7)35-48-38(44)31-29-27-25-23-21-19-17-15-13-11-9-2/h36H,8-35H2,1-7H3,(H,42,45)
InChIKeyWFEINQVDIFORLZ-UHFFFAOYSA-N
MW698.08 g/mol
LogP10.57
Rot. Bonds35

About [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate

[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 143880292) has the molecular formula C41H79NO7 and a molecular weight of 698.08 g/mol. Its IUPAC name is [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate
PubChem CID143880292
Molecular FormulaC41H79NO7
Molecular Weight698.08 g/mol
Exact Mass697.59
IUPAC Name[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)NC(=O)C(C)(C)OCCC(C)(C)OC
InChIInChI=1S/C41H79NO7/c1-8-10-12-14-16-18-20-22-24-26-28-30-37(43)47-34-36(42-39(45)41(5,6)49-33-32-40(3,4)46-7)35-48-38(44)31-29-27-25-23-21-19-17-15-13-11-9-2/h36H,8-35H2,1-7H3,(H,42,45)
InChIKeyWFEINQVDIFORLZ-UHFFFAOYSA-N
XLogP10.57
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.08
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate 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-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 123729172
[3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 135302972
(3-methoxy-2-methyl-3-oxopropyl) heptanoate
CID 91364088
[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate
CID 155027333
[2-formamido-3-(octadecylcarbamoyloxy)propyl] N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]carbamate
CID 126747782
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
2,2-diaminoethyl octadecanoate
CID 57048039
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate (CID 143880292) is [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)NC(=O)C(C)(C)OCCC(C)(C)OC.
What is the InChIKey of [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is WFEINQVDIFORLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79NO7/c1-8-10-12-14-16-18-20-22-24-26-28-30-37(43)47-34-36(42-39(45)41(5,6)49-33-32-40(3,4)46-7)35-48-38(44)31-29-27-25-23-21-19-17-15-13-11-9-2/h36H,8-35H2,1-7H3,(H,42,45).
What are the key properties of [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate?
[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 698.08 g/mol, XLogP of 10.57, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 143880292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).