2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide

C53H104N4O6 — CID 58422074

IUPAC2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)NCCOCCOCCNC(=O)CCC)NC(C)=O
InChIInChI=1S/C53H104N4O6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-57(44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)53(61)50(56-49(4)58)39-40-52(60)55-42-46-63-48-47-62-45-41-54-51(59)38-7-3/h50H,5-48H2,1-4H3,(H,54,59)(H,55,60)(H,56,58)
InChIKeyCOGFDHALIAWGIG-UHFFFAOYSA-N
MW893.44 g/mol
LogP12.69
Rot. Bonds50

About 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide

2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide (PubChem CID 58422074) has the molecular formula C53H104N4O6 and a molecular weight of 893.44 g/mol. Its IUPAC name is 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide.

Molecular Properties

Compound Name2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide
PubChem CID58422074
Molecular FormulaC53H104N4O6
Molecular Weight893.44 g/mol
Exact Mass892.80
IUPAC Name2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)NCCOCCOCCNC(=O)CCC)NC(C)=O
InChIInChI=1S/C53H104N4O6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-57(44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)53(61)50(56-49(4)58)39-40-52(60)55-42-46-63-48-47-62-45-41-54-51(59)38-7-3/h50H,5-48H2,1-4H3,(H,54,59)(H,55,60)(H,56,58)
InChIKeyCOGFDHALIAWGIG-UHFFFAOYSA-N
XLogP12.69
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.44
LogP ≤ 512.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
(2S)-2-acetamido-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 157395276
N-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethyl]tetradecanamide
CID 156529774
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764
N-[2-(2-propoxyethoxy)ethyl]butanamide
CID 88853938
N-[2-(2-methanidyloxyethoxy)ethyl]butanamide;2-methylpropane;yttrium
CID 153336214
N-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethyl]icosanamide
CID 171841567
N-[2-[2-[[4-[2-[2-[[4-[2-[2-[acetyl(hydroxy)amino]ethoxy]ethylamino]-4-oxobutanoyl]-hydroxyamino]ethoxy]ethylamino]-4-oxobutanoyl]-hydroxyamino]ethoxy]ethyl]-N'-hexyl-N'-hydroxybutanediamide
CID 145324045
2-acetamido-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 142363831
N-[2-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylbutanamide
CID 129177572

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide?
The IUPAC name of 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide (CID 58422074) is 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide.
What is the SMILES notation for 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide?
The canonical SMILES for 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(CCC(=O)NCCOCCOCCNC(=O)CCC)NC(C)=O.
What is the InChIKey of 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide?
The InChIKey is COGFDHALIAWGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104N4O6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-57(44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2)53(61)50(56-49(4)58)39-40-52(60)55-42-46-63-48-47-62-45-41-54-51(59)38-7-3/h50H,5-48H2,1-4H3,(H,54,59)(H,55,60)(H,56,58).
What are the key properties of 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide?
2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide has a molecular weight of 893.44 g/mol, XLogP of 12.69, 50 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N'-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethyl]-N,N-dioctadecylpentanediamide is sourced from PubChem (CID 58422074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).