20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid

C30H57BrN2O7 — CID 167312677

IUPAC20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CBr
InChIInChI=1S/C30H57BrN2O7/c31-27-29(35)33-20-22-39-24-26-40-25-23-38-21-19-32-28(34)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-30(36)37/h1-27H2,(H,32,34)(H,33,35)(H,36,37)
InChIKeyKPWXHPSWPQYGSJ-UHFFFAOYSA-N
MW637.70 g/mol
LogP5.77
Rot. Bonds32

About 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid

20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid (PubChem CID 167312677) has the molecular formula C30H57BrN2O7 and a molecular weight of 637.70 g/mol. Its IUPAC name is 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
PubChem CID167312677
Molecular FormulaC30H57BrN2O7
Molecular Weight637.70 g/mol
Exact Mass636.33
IUPAC Name20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CBr
InChIInChI=1S/C30H57BrN2O7/c31-27-29(35)33-20-22-39-24-26-40-25-23-38-21-19-32-28(34)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-30(36)37/h1-27H2,(H,32,34)(H,33,35)(H,36,37)
InChIKeyKPWXHPSWPQYGSJ-UHFFFAOYSA-N
XLogP5.77
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728
16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid
CID 173042619
16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174
20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid
CID 123822087
18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 135254346
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525
20-[2-[2-(methylamino)-2-oxoethoxy]ethylamino]-20-oxoicosanoic acid
CID 154937129
12-[[4-[[4-[2-[2-[2-[2-[2-[2-[5-[(2-bromoacetyl)amino]pentylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 138718825
3-[2-[2-(6-formamidohexanoylamino)ethoxy]ethoxy]propanoic acid
CID 135199713
tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312672
5-[2-[2-[2-[2-[2-[2-(5-hydroxypentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 155280004
tert-butyl 14-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-14-oxotetradecanoate
CID 139593577

Frequently Asked Questions

What is the IUPAC name of 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?
The IUPAC name of 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid (CID 167312677) is 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CBr.
What is the InChIKey of 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?
The InChIKey is KPWXHPSWPQYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57BrN2O7/c31-27-29(35)33-20-22-39-24-26-40-25-23-38-21-19-32-28(34)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-30(36)37/h1-27H2,(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid?
20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid has a molecular weight of 637.70 g/mol, XLogP of 5.77, 32 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 167312677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).