[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate

C66H130N2O31 — CID 158204488

IUPAC[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate
SMILESCOCCOCCNC(=O)C(CCCCCC(=O)OCC(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC)NC(=O)OCC(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC
InChIInChI=1S/C66H130N2O31/c1-72-15-22-79-14-13-67-63(70)61(68-64(71)99-60-66(56-95-50-44-89-38-32-83-26-19-76-5,57-96-51-45-90-39-33-84-27-20-77-6)58-97-52-46-91-40-34-85-28-21-78-7)11-9-8-10-12-62(69)98-59-65(53-92-47-41-86-35-29-80-23-16-73-2,54-93-48-42-87-36-30-81-24-17-74-3)55-94-49-43-88-37-31-82-25-18-75-4/h61H,8-60H2,1-7H3,(H,67,70)(H,68,71)
InChIKeyQXVGEHCQQQMSET-UHFFFAOYSA-N
MW1447.75 g/mol
LogP1.50
Rot. Bonds84

About [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate

[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate (PubChem CID 158204488) has the molecular formula C66H130N2O31 and a molecular weight of 1447.75 g/mol. Its IUPAC name is [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate.

Molecular Properties

Compound Name[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate
PubChem CID158204488
Molecular FormulaC66H130N2O31
Molecular Weight1447.75 g/mol
Exact Mass1446.87
IUPAC Name[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate
SMILESCOCCOCCNC(=O)C(CCCCCC(=O)OCC(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC)NC(=O)OCC(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC
InChIInChI=1S/C66H130N2O31/c1-72-15-22-79-14-13-67-63(70)61(68-64(71)99-60-66(56-95-50-44-89-38-32-83-26-19-76-5,57-96-51-45-90-39-33-84-27-20-77-6)58-97-52-46-91-40-34-85-28-21-78-7)11-9-8-10-12-62(69)98-59-65(53-92-47-41-86-35-29-80-23-16-73-2,54-93-48-42-87-36-30-81-24-17-74-3)55-94-49-43-88-37-31-82-25-18-75-4/h61H,8-60H2,1-7H3,(H,67,70)(H,68,71)
InChIKeyQXVGEHCQQQMSET-UHFFFAOYSA-N
XLogP1.50
TPSA333.71 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds84
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001447.75
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate with MolForge

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Related Compounds

[2-[[5-[2-[2-[[(2S)-8-amino-8-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]amino]ethoxy]ethoxy]-2-oxopentoxy]methyl]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2-bromo-2-methylpropanoate
CID 162124971
[3-(7-methyloctanoyloxy)-2-[[3-(7-methyloctanoyloxy)-2,2-bis(7-methyloctanoyloxymethyl)propoxy]methyl]-2-(7-methyloctanoyloxymethyl)propyl] 7-methyloctanoate
CID 122221266
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
CID 176902963
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
CID 177289167
methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89290011
4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane
CID 159356747
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
2,2-dimethylpropyl 5-(2-methoxyethoxy)pentanoate
CID 147908523
(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
CID 166040073

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate?
The IUPAC name of [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate (CID 158204488) is [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate.
What is the SMILES notation for [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate?
The canonical SMILES for [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate is COCCOCCNC(=O)C(CCCCCC(=O)OCC(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC)NC(=O)OCC(COCCOCCOCCOC)(COCCOCCOCCOC)COCCOCCOCCOC.
What is the InChIKey of [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate?
The InChIKey is QXVGEHCQQQMSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H130N2O31/c1-72-15-22-79-14-13-67-63(70)61(68-64(71)99-60-66(56-95-50-44-89-38-32-83-26-19-76-5,57-96-51-45-90-39-33-84-27-20-77-6)58-97-52-46-91-40-34-85-28-21-78-7)11-9-8-10-12-62(69)98-59-65(53-92-47-41-86-35-29-80-23-16-73-2,54-93-48-42-87-36-30-81-24-17-74-3)55-94-49-43-88-37-31-82-25-18-75-4/h61H,8-60H2,1-7H3,(H,67,70)(H,68,71).
What are the key properties of [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate?
[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate has a molecular weight of 1447.75 g/mol, XLogP of 1.50, 84 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propyl] 7-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]propoxy]carbonylamino]-8-[2-(2-methoxyethoxy)ethylamino]-8-oxooctanoate is sourced from PubChem (CID 158204488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).