3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide

C18H32N2O6S — CID 91168069

IUPAC3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
SMILESCCCn1c(O)cc(SCCC(=O)NCCOCCOCCOCC)c1O
InChIInChI=1S/C18H32N2O6S/c1-3-7-20-17(22)14-15(18(20)23)27-13-5-16(21)19-6-8-25-11-12-26-10-9-24-4-2/h14,22-23H,3-13H2,1-2H3,(H,19,21)
InChIKeyHLGQZYAFVKUYMM-UHFFFAOYSA-N
MW404.53 g/mol
LogP1.98
Rot. Bonds16

About 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide

3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide (PubChem CID 91168069) has the molecular formula C18H32N2O6S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
PubChem CID91168069
Molecular FormulaC18H32N2O6S
Molecular Weight404.53 g/mol
Exact Mass404.20
IUPAC Name3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
SMILESCCCn1c(O)cc(SCCC(=O)NCCOCCOCCOCC)c1O
InChIInChI=1S/C18H32N2O6S/c1-3-7-20-17(22)14-15(18(20)23)27-13-5-16(21)19-6-8-25-11-12-26-10-9-24-4-2/h14,22-23H,3-13H2,1-2H3,(H,19,21)
InChIKeyHLGQZYAFVKUYMM-UHFFFAOYSA-N
XLogP1.98
TPSA102.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-Pentafluorocyclohexa-1,5-dien-1-yl) 3-[2-[2-[3-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
CID 123321845
6-amino-N-[2-[2-[3-[[1-[[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxo-6-(propanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-2-(propanoylamino)hexanamide
CID 90698794
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
CID 90741915
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
CID 90793042
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
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-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide
CID 90851548
3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
CID 90854204
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
CID 90857702
3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide
CID 90866067

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide?
The IUPAC name of 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide (CID 91168069) is 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide?
The canonical SMILES for 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide is CCCn1c(O)cc(SCCC(=O)NCCOCCOCCOCC)c1O.
What is the InChIKey of 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide?
The InChIKey is HLGQZYAFVKUYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6S/c1-3-7-20-17(22)14-15(18(20)23)27-13-5-16(21)19-6-8-25-11-12-26-10-9-24-4-2/h14,22-23H,3-13H2,1-2H3,(H,19,21).
What are the key properties of 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide?
3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide has a molecular weight of 404.53 g/mol, XLogP of 1.98, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide is sourced from PubChem (CID 91168069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).