methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate

C55H106N2O8 — CID 170968627

IUPACmethyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCC(OC(=O)CCC(=O)NCCC(C)(C)OCC(C)(C)OC)C1.CCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C36H68N2O6.C19H38O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(40)38-28-25-31(29-38)44-34(41)24-23-32(39)37-27-26-35(2,3)43-30-36(4,5)42-6;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h31H,7-30H2,1-6H3,(H,37,39);3-18H2,1-2H3
InChIKeyDPGXQQKAEXBXCN-UHFFFAOYSA-N
MW923.46 g/mol
LogP14.32
Rot. Bonds43

About methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate

methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate (PubChem CID 170968627) has the molecular formula C55H106N2O8 and a molecular weight of 923.46 g/mol. Its IUPAC name is methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate
PubChem CID170968627
Molecular FormulaC55H106N2O8
Molecular Weight923.46 g/mol
Exact Mass922.79
IUPAC Namemethyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCC(OC(=O)CCC(=O)NCCC(C)(C)OCC(C)(C)OC)C1.CCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C36H68N2O6.C19H38O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(40)38-28-25-31(29-38)44-34(41)24-23-32(39)37-27-26-35(2,3)43-30-36(4,5)42-6;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h31H,7-30H2,1-6H3,(H,37,39);3-18H2,1-2H3
InChIKeyDPGXQQKAEXBXCN-UHFFFAOYSA-N
XLogP14.32
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.46
LogP ≤ 514.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

[(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate
CID 176935672
[2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate
CID 156737466
(1-benzoylpyrrolidin-3-yl) octanoate
CID 54214198
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350290
[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
CID 178033504
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523
[(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate
CID 174197247
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413

Frequently Asked Questions

What is the IUPAC name of methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate?
The IUPAC name of methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate (CID 170968627) is methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate is CCCCCCCCCCCCCCCCCC(=O)N1CCC(OC(=O)CCC(=O)NCCC(C)(C)OCC(C)(C)OC)C1.CCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate?
The InChIKey is DPGXQQKAEXBXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N2O6.C19H38O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(40)38-28-25-31(29-38)44-34(41)24-23-32(39)37-27-26-35(2,3)43-30-36(4,5)42-6;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h31H,7-30H2,1-6H3,(H,37,39);3-18H2,1-2H3.
What are the key properties of methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate?
methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate has a molecular weight of 923.46 g/mol, XLogP of 14.32, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate is sourced from PubChem (CID 170968627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).