2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate

C36H63NO14 — CID 174154839

IUPAC2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate
SMILESCOC(=O)CCOC1CC(OCCC(=O)NC(COCCC(=O)OCC(C)C)(COCCC(=O)OCC(C)C)COCCC(=O)OCC(C)C)C1
InChIInChI=1S/C36H63NO14/c1-26(2)20-49-33(40)9-13-44-23-36(24-45-14-10-34(41)50-21-27(3)4,25-46-15-11-35(42)51-22-28(5)6)37-31(38)8-16-47-29-18-30(19-29)48-17-12-32(39)43-7/h26-30H,8-25H2,1-7H3,(H,37,38)
InChIKeyNKEBMHDRNORFCG-UHFFFAOYSA-N
MW733.89 g/mol
LogP3.18
Rot. Bonds30

About 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate

2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate (PubChem CID 174154839) has the molecular formula C36H63NO14 and a molecular weight of 733.89 g/mol. Its IUPAC name is 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate
PubChem CID174154839
Molecular FormulaC36H63NO14
Molecular Weight733.89 g/mol
Exact Mass733.42
IUPAC Name2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate
SMILESCOC(=O)CCOC1CC(OCCC(=O)NC(COCCC(=O)OCC(C)C)(COCCC(=O)OCC(C)C)COCCC(=O)OCC(C)C)C1
InChIInChI=1S/C36H63NO14/c1-26(2)20-49-33(40)9-13-44-23-36(24-45-14-10-34(41)50-21-27(3)4,25-46-15-11-35(42)51-22-28(5)6)37-31(38)8-16-47-29-18-30(19-29)48-17-12-32(39)43-7/h26-30H,8-25H2,1-7H3,(H,37,38)
InChIKeyNKEBMHDRNORFCG-UHFFFAOYSA-N
XLogP3.18
TPSA180.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.89
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate?
The IUPAC name of 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate (CID 174154839) is 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate?
The canonical SMILES for 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate is COC(=O)CCOC1CC(OCCC(=O)NC(COCCC(=O)OCC(C)C)(COCCC(=O)OCC(C)C)COCCC(=O)OCC(C)C)C1.
What is the InChIKey of 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate?
The InChIKey is NKEBMHDRNORFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63NO14/c1-26(2)20-49-33(40)9-13-44-23-36(24-45-14-10-34(41)50-21-27(3)4,25-46-15-11-35(42)51-22-28(5)6)37-31(38)8-16-47-29-18-30(19-29)48-17-12-32(39)43-7/h26-30H,8-25H2,1-7H3,(H,37,38).
What are the key properties of 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate?
2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate has a molecular weight of 733.89 g/mol, XLogP of 3.18, 30 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate is sourced from PubChem (CID 174154839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).