docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate

C40H61I2NO5 — CID 58596401

IUPACdocosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1cc(I)c(O)c(I)c1
InChIInChI=1S/C40H61I2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-48-40(47)37(31-32-22-25-34(44)26-23-32)43-38(45)27-24-33-29-35(41)39(46)36(42)30-33/h22-23,25-26,29-30,37,44,46H,2-21,24,27-28,31H2,1H3,(H,43,45)
InChIKeyHMAYUFOKBNTEID-UHFFFAOYSA-N
MW889.74 g/mol
LogP11.33
Rot. Bonds28

About docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate

docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 58596401) has the molecular formula C40H61I2NO5 and a molecular weight of 889.74 g/mol. Its IUPAC name is docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namedocosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID58596401
Molecular FormulaC40H61I2NO5
Molecular Weight889.74 g/mol
Exact Mass889.26
IUPAC Namedocosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1cc(I)c(O)c(I)c1
InChIInChI=1S/C40H61I2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-48-40(47)37(31-32-22-25-34(44)26-23-32)43-38(45)27-24-33-29-35(41)39(46)36(42)30-33/h22-23,25-26,29-30,37,44,46H,2-21,24,27-28,31H2,1H3,(H,43,45)
InChIKeyHMAYUFOKBNTEID-UHFFFAOYSA-N
XLogP11.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.74
LogP ≤ 511.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
hexyl (2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoate
CID 141493620
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 20657048
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium
CID 101032625
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161

Frequently Asked Questions

What is the IUPAC name of docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate (CID 58596401) is docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1cc(I)c(O)c(I)c1.
What is the InChIKey of docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is HMAYUFOKBNTEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61I2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-48-40(47)37(31-32-22-25-34(44)26-23-32)43-38(45)27-24-33-29-35(41)39(46)36(42)30-33/h22-23,25-26,29-30,37,44,46H,2-21,24,27-28,31H2,1H3,(H,43,45).
What are the key properties of docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 889.74 g/mol, XLogP of 11.33, 28 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 2-[3-(4-hydroxy-3,5-diiodophenyl)propanoylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 58596401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).