4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide

C12H20I2N2O5 — CID 166964505

IUPAC4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide
SMILESCC(=O)C(CCC(=O)I)NC(=O)COCCOCCNI
InChIInChI=1S/C12H20I2N2O5/c1-9(17)10(2-3-11(13)18)16-12(19)8-21-7-6-20-5-4-15-14/h10,15H,2-8H2,1H3,(H,16,19)
InChIKeyONFWZXJXKYSBNT-UHFFFAOYSA-N
MW526.11 g/mol
LogP0.77
Rot. Bonds13

About 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide

4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide (PubChem CID 166964505) has the molecular formula C12H20I2N2O5 and a molecular weight of 526.11 g/mol. Its IUPAC name is 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide.

Molecular Properties

Compound Name4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide
PubChem CID166964505
Molecular FormulaC12H20I2N2O5
Molecular Weight526.11 g/mol
Exact Mass525.95
IUPAC Name4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide
SMILESCC(=O)C(CCC(=O)I)NC(=O)COCCOCCNI
InChIInChI=1S/C12H20I2N2O5/c1-9(17)10(2-3-11(13)18)16-12(19)8-21-7-6-20-5-4-15-14/h10,15H,2-8H2,1H3,(H,16,19)
InChIKeyONFWZXJXKYSBNT-UHFFFAOYSA-N
XLogP0.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.11
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dioxoheptan-3-yl)-2-[2-[2-(iodoamino)ethoxy]ethoxy]acetamide
CID 166964565
18-[[4-[2-[2-[2-[(1-carboxy-4-oxopentan-3-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387522
1-[2-[2-[2-[2-(iodoamino)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 134579487
2-[2-[2-(tert-butylamino)ethoxy]ethoxy]-N-(2,2,7-trimethyl-3-oxooct-7-en-4-yl)acetamide
CID 170405058
14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
CID 149148398
(2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid
CID 122550543
2-methyl-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130331562
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134184358
18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387650
2-acetamido-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 142363831
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 89469941
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 139387449

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide?
The IUPAC name of 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide (CID 166964505) is 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide.
What is the SMILES notation for 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide?
The canonical SMILES for 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide is CC(=O)C(CCC(=O)I)NC(=O)COCCOCCNI.
What is the InChIKey of 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide?
The InChIKey is ONFWZXJXKYSBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20I2N2O5/c1-9(17)10(2-3-11(13)18)16-12(19)8-21-7-6-20-5-4-15-14/h10,15H,2-8H2,1H3,(H,16,19).
What are the key properties of 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide?
4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide has a molecular weight of 526.11 g/mol, XLogP of 0.77, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-5-oxohexanoyl iodide is sourced from PubChem (CID 166964505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).