6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

C31H51IN2O11 — CID 59841678

IUPAC6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)CCc1ccc(O)c([123I])c1)C(=O)O
InChIInChI=1S/C31H51IN2O11/c1-2-12-40-14-16-42-18-20-44-22-23-45-21-19-43-17-15-41-13-10-30(37)34-27(31(38)39)5-3-4-11-33-29(36)9-7-25-6-8-28(35)26(32)24-25/h6,8,24,27,35H,2-5,7,9-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)/i32-4
InChIKeyBGLPJISMJWWNHO-UWESFZKISA-N
MW750.66 g/mol
LogP2.68
Rot. Bonds30

About 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid

6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (PubChem CID 59841678) has the molecular formula C31H51IN2O11 and a molecular weight of 750.66 g/mol. Its IUPAC name is 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
PubChem CID59841678
Molecular FormulaC31H51IN2O11
Molecular Weight750.66 g/mol
Exact Mass750.25
IUPAC Name6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
SMILESCCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)CCc1ccc(O)c([123I])c1)C(=O)O
InChIInChI=1S/C31H51IN2O11/c1-2-12-40-14-16-42-18-20-44-22-23-45-21-19-43-17-15-41-13-10-30(37)34-27(31(38)39)5-3-4-11-33-29(36)9-7-25-6-8-28(35)26(32)24-25/h6,8,24,27,35H,2-5,7,9-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)/i32-4
InChIKeyBGLPJISMJWWNHO-UWESFZKISA-N
XLogP2.68
TPSA171.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.66
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 87756856
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 90261192
N'-[(2S)-1-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-6-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-1-oxohexan-2-yl]-N-[2-[2-[2-[2-[2-[2-[[(5R)-6-amino-6-oxo-5-(2-oxopropylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]pentanediamide
CID 89335001
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
N-[5-(methylamino)-6-oxoheptyl]-3-(2-propoxyethoxy)propanamide
CID 153475321
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59476973
6-[(2-aminoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid
CID 139325563
(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid
CID 107144182
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The IUPAC name of 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid (CID 59841678) is 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is CCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)CCc1ccc(O)c([123I])c1)C(=O)O.
What is the InChIKey of 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
The InChIKey is BGLPJISMJWWNHO-UWESFZKISA-N. The full InChI is InChI=1S/C31H51IN2O11/c1-2-12-40-14-16-42-18-20-44-22-23-45-21-19-43-17-15-41-13-10-30(37)34-27(31(38)39)5-3-4-11-33-29(36)9-7-25-6-8-28(35)26(32)24-25/h6,8,24,27,35H,2-5,7,9-23H2,1H3,(H,33,36)(H,34,37)(H,38,39)/i32-4.
What are the key properties of 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid?
6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 750.66 g/mol, XLogP of 2.68, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-hydroxy-3-(123I)iodophenyl)propanoylamino]-2-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 59841678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).