2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide

C11H19N2O5PS — CID 91130820

IUPAC2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide
SMILESCOCCOCCn1c(O)cc(SCC(=O)NP)c1O
InChIInChI=1S/C11H19N2O5PS/c1-17-4-5-18-3-2-13-10(15)6-8(11(13)16)20-7-9(14)12-19/h6,15-16H,2-5,7,19H2,1H3,(H,12,14)
InChIKeyYFOPYGXJOQTTTM-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.56
Rot. Bonds9

About 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide

2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide (PubChem CID 91130820) has the molecular formula C11H19N2O5PS and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide.

Molecular Properties

Compound Name2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide
PubChem CID91130820
Molecular FormulaC11H19N2O5PS
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide
SMILESCOCCOCCn1c(O)cc(SCC(=O)NP)c1O
InChIInChI=1S/C11H19N2O5PS/c1-17-4-5-18-3-2-13-10(15)6-8(11(13)16)20-7-9(14)12-19/h6,15-16H,2-5,7,19H2,1H3,(H,12,14)
InChIKeyYFOPYGXJOQTTTM-UHFFFAOYSA-N
XLogP0.56
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
CID 90793042
3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide
CID 90797268
3-(1-Ethyl-2,5-dihydroxypyrrol-3-yl)sulfanylpropanal
CID 90932270
2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide
CID 90940309
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
CID 90953222
(2R)-2-amino-3-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanylpropanoic acid
CID 91008067
1-(2-Propoxyethyl)-3-propylsulfanylpyrrole-2,5-diol
CID 91031662
1-(2-Methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol
CID 91064652
1-(3-Methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol
CID 91069346
3-(2,5-Dihydroxy-1-propylpyrrol-3-yl)sulfanylpropanal
CID 91076881
3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide
CID 91084358
3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
CID 91168069

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide?
The IUPAC name of 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide (CID 91130820) is 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide.
What is the SMILES notation for 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide?
The canonical SMILES for 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide is COCCOCCn1c(O)cc(SCC(=O)NP)c1O.
What is the InChIKey of 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide?
The InChIKey is YFOPYGXJOQTTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O5PS/c1-17-4-5-18-3-2-13-10(15)6-8(11(13)16)20-7-9(14)12-19/h6,15-16H,2-5,7,19H2,1H3,(H,12,14).
What are the key properties of 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide?
2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide has a molecular weight of 322.32 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide is sourced from PubChem (CID 91130820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).