[3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate

C41H78N2O12 — CID 123556129

IUPAC[3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate
SMILESCCC(C)(C)CC(C)(C)C(=O)OCC(COC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)OCCOC(C)(C)C)OC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C41H78N2O12/c1-16-38(8,9)30-40(12,13)32(44)51-27-31(55-33(45)39(10,11)29-36(2,3)4)28-52-35(47)43-19-22-49-24-23-48-21-18-42-34(46)50-20-17-41(14,15)54-26-25-53-37(5,6)7/h31H,16-30H2,1-15H3,(H,42,46)(H,43,47)
InChIKeyYACYFYLUXITALJ-UHFFFAOYSA-N
MW791.08 g/mol
LogP7.24
Rot. Bonds27

About [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate

[3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate (PubChem CID 123556129) has the molecular formula C41H78N2O12 and a molecular weight of 791.08 g/mol. Its IUPAC name is [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate.

Molecular Properties

Compound Name[3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate
PubChem CID123556129
Molecular FormulaC41H78N2O12
Molecular Weight791.08 g/mol
Exact Mass790.56
IUPAC Name[3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate
SMILESCCC(C)(C)CC(C)(C)C(=O)OCC(COC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)OCCOC(C)(C)C)OC(=O)C(C)(C)CC(C)(C)C
InChIInChI=1S/C41H78N2O12/c1-16-38(8,9)30-40(12,13)32(44)51-27-31(55-33(45)39(10,11)29-36(2,3)4)28-52-35(47)43-19-22-49-24-23-48-21-18-42-34(46)50-20-17-41(14,15)54-26-25-53-37(5,6)7/h31H,16-30H2,1-15H3,(H,42,46)(H,43,47)
InChIKeyYACYFYLUXITALJ-UHFFFAOYSA-N
XLogP7.24
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.08
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate 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

[(2S)-1-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-3-methylsulfanylcarbonyloxypropan-2-yl] 2,4-dimethylpentanoate
CID 155223149
2,3-bis(2,2,4,4-tetramethylpentanoyloxy)propyl (E)-2,2,4,4-tetramethyloct-5-enoate
CID 135188438
2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 138458679
[1-ethylsulfanylcarbonyloxy-3-[hydroxy-[2-[[2-methyl-4-[2-methyl-4-[[2-[2-(methylamino)-2-oxoethoxy]acetyl]amino]butan-2-yl]oxybutan-2-yl]oxycarbonylamino]ethoxy]phosphoryl]oxypropan-2-yl] 2,2,4,4-tetramethylpentanoate
CID 166696784
[1-hydroxy-4-[5-[[3-(2-methylbutanoyloxy)-2-(2,2,4,4-tetramethylpentanoyloxy)propoxy]carbonylamino]pentoxycarbonylamino]-1-phosphonobutyl]phosphonic acid
CID 135196581
[3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate
CID 167214640
(3-hydroxy-2-methoxypropyl) 2,2,4,4-tetramethylhexanoate
CID 59866383
[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate
CID 143615360
2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate
CID 167473851
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 88535293

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate?
The IUPAC name of [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate (CID 123556129) is [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate.
What is the SMILES notation for [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate?
The canonical SMILES for [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate is CCC(C)(C)CC(C)(C)C(=O)OCC(COC(=O)NCCOCCOCCNC(=O)OCCC(C)(C)OCCOC(C)(C)C)OC(=O)C(C)(C)CC(C)(C)C.
What is the InChIKey of [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate?
The InChIKey is YACYFYLUXITALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N2O12/c1-16-38(8,9)30-40(12,13)32(44)51-27-31(55-33(45)39(10,11)29-36(2,3)4)28-52-35(47)43-19-22-49-24-23-48-21-18-42-34(46)50-20-17-41(14,15)54-26-25-53-37(5,6)7/h31H,16-30H2,1-15H3,(H,42,46)(H,43,47).
What are the key properties of [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate?
[3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate has a molecular weight of 791.08 g/mol, XLogP of 7.24, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[2-[[3-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylhexanoate is sourced from PubChem (CID 123556129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).