[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate

C54H102N2O8 — CID 174197243

IUPAC[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)NCCC(C)OCCCCOC)CC1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-53(59)63-49-45-48(56-52(58)40-39-51(57)55-42-41-47(3)62-44-36-35-43-61-4)46-50(49)64-54(60)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h47-50H,5-46H2,1-4H3,(H,55,57)(H,56,58)
InChIKeyOGOBFVVGPZQFOL-UHFFFAOYSA-N
MW907.42 g/mol
LogP13.73
Rot. Bonds47

About [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate

[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate (PubChem CID 174197243) has the molecular formula C54H102N2O8 and a molecular weight of 907.42 g/mol. Its IUPAC name is [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate.

Molecular Properties

Compound Name[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate
PubChem CID174197243
Molecular FormulaC54H102N2O8
Molecular Weight907.42 g/mol
Exact Mass906.76
IUPAC Name[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)NCCC(C)OCCCCOC)CC1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-53(59)63-49-45-48(56-52(58)40-39-51(57)55-42-41-47(3)62-44-36-35-43-61-4)46-50(49)64-54(60)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h47-50H,5-46H2,1-4H3,(H,55,57)(H,56,58)
InChIKeyOGOBFVVGPZQFOL-UHFFFAOYSA-N
XLogP13.73
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.42
LogP ≤ 513.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate with MolForge

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Related Compounds

[(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate
CID 174197250
4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid
CID 170968626
methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal
CID 177137626
[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
CID 178033504
6-(hexanoylamino)-N-(7-methoxyheptyl)hexanamide
CID 170966383
N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide
CID 145405657
N-(3-hexoxybutyl)-2-methylprop-2-enamide
CID 102118156
[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal
CID 177226774
6-octan-2-yloxyhexan-2-one
CID 43793687
[(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate
CID 174197247
N-(3-hydroxy-4-methoxybutyl)octanamide
CID 103877091
N-(3-hydroxy-4-methoxybutyl)dodecanamide
CID 103876970

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate?
The IUPAC name of [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate (CID 174197243) is [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate.
What is the SMILES notation for [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate?
The canonical SMILES for [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1CC(NC(=O)CCC(=O)NCCC(C)OCCCCOC)CC1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate?
The InChIKey is OGOBFVVGPZQFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-53(59)63-49-45-48(56-52(58)40-39-51(57)55-42-41-47(3)62-44-36-35-43-61-4)46-50(49)64-54(60)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h47-50H,5-46H2,1-4H3,(H,55,57)(H,56,58).
What are the key properties of [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate?
[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate has a molecular weight of 907.42 g/mol, XLogP of 13.73, 47 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate is sourced from PubChem (CID 174197243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).