[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate

C58H110N2O8 — CID 178033504

IUPAC[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1CCC(NC(=O)CCC(=O)NCCCC(C)(C)OCCC(C)(C)OC)CC1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H110N2O8/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-55(63)67-51-42-41-50(60-54(62)44-43-53(61)59-47-38-45-58(5,6)66-48-46-57(3,4)65-7)49-52(51)68-56(64)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h50-52H,8-49H2,1-7H3,(H,59,61)(H,60,62)
InChIKeyJUQVMCSHPRVTEE-UHFFFAOYSA-N
MW963.52 g/mol
LogP15.29
Rot. Bonds47

About [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate

[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate (PubChem CID 178033504) has the molecular formula C58H110N2O8 and a molecular weight of 963.52 g/mol. Its IUPAC name is [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate.

Molecular Properties

Compound Name[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
PubChem CID178033504
Molecular FormulaC58H110N2O8
Molecular Weight963.52 g/mol
Exact Mass962.83
IUPAC Name[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1CCC(NC(=O)CCC(=O)NCCCC(C)(C)OCCC(C)(C)OC)CC1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H110N2O8/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-55(63)67-51-42-41-50(60-54(62)44-43-53(61)59-47-38-45-58(5,6)66-48-46-57(3,4)65-7)49-52(51)68-56(64)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h50-52H,8-49H2,1-7H3,(H,59,61)(H,60,62)
InChIKeyJUQVMCSHPRVTEE-UHFFFAOYSA-N
XLogP15.29
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.52
LogP ≤ 515.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate with MolForge

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Related Compounds

methanol;[2-methoxy-4-[[4-[[3-methyl-3-(2-methylpropoxy)butyl]amino]-4-oxobutanoyl]amino]cyclopentyl] tetradecanoate;tetradecanal
CID 177137626
[3-[[4-(butylamino)-4-oxobutanoyl]amino]-5-methoxycyclohexyl] tetradecanoate;ethane;2-methoxy-2-methylpropan-1-ol;tetradecanal
CID 177226774
4-[[3,4-di(tetradecanoyloxy)cyclopentyl]amino]-4-oxobutanoic acid
CID 170968626
[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate
CID 174197243
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
CID 176935640
methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 170968627
N-(4-ethoxy-4-methylpentyl)-6-(pentanoylamino)hexanamide
CID 138517805
[(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate
CID 176935672
N-cyclopropyl-N'-pentylpentadec-5-enediamide
CID 123554011
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
N-(3-methylcyclopentyl)dodecanamide
CID 114549665

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate?
The IUPAC name of [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate (CID 178033504) is [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate.
What is the SMILES notation for [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate?
The canonical SMILES for [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1CCC(NC(=O)CCC(=O)NCCCC(C)(C)OCCC(C)(C)OC)CC1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate?
The InChIKey is JUQVMCSHPRVTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H110N2O8/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-55(63)67-51-42-41-50(60-54(62)44-43-53(61)59-47-38-45-58(5,6)66-48-46-57(3,4)65-7)49-52(51)68-56(64)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h50-52H,8-49H2,1-7H3,(H,59,61)(H,60,62).
What are the key properties of [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate?
[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate has a molecular weight of 963.52 g/mol, XLogP of 15.29, 47 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate is sourced from PubChem (CID 178033504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).