5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C29H55N3O7 — CID 89136764

IUPAC5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCC)C(=O)O
InChIInChI=1S/C29H55N3O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)32-25(29(36)37)18-19-26(33)31-20-21-38-22-23-39-24-28(35)30-4-2/h25H,3-24H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H,36,37)
InChIKeyCJKGMHHERIKAPW-UHFFFAOYSA-N
MW557.77 g/mol
LogP4.10
Rot. Bonds28

About 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 89136764) has the molecular formula C29H55N3O7 and a molecular weight of 557.77 g/mol. Its IUPAC name is 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID89136764
Molecular FormulaC29H55N3O7
Molecular Weight557.77 g/mol
Exact Mass557.40
IUPAC Name5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCC)C(=O)O
InChIInChI=1S/C29H55N3O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)32-25(29(36)37)18-19-26(33)31-20-21-38-22-23-39-24-28(35)30-4-2/h25H,3-24H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H,36,37)
InChIKeyCJKGMHHERIKAPW-UHFFFAOYSA-N
XLogP4.10
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.77
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 58954568
14-[[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123378010
18-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-(butylamino)-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387423
22-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(propylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-22-oxodocosanoic acid
CID 175629812
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
CID 145401093
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 175629394
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 88944693
N-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethyl]octadecanamide
CID 89136762
2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 89122195

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 89136764) is 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCC)C(=O)O.
What is the InChIKey of 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is CJKGMHHERIKAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N3O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)32-25(29(36)37)18-19-26(33)31-20-21-38-22-23-39-24-28(35)30-4-2/h25H,3-24H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H,36,37).
What are the key properties of 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 557.77 g/mol, XLogP of 4.10, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 89136764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).