6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide

C19H34N2O3S — CID 90780499

IUPAC6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
SMILESCCSc1cc(O)n(CCCCCC(=O)NCCCCC(C)C)c1O
InChIInChI=1S/C19H34N2O3S/c1-4-25-16-14-18(23)21(19(16)24)13-9-5-6-11-17(22)20-12-8-7-10-15(2)3/h14-15,23-24H,4-13H2,1-3H3,(H,20,22)
InChIKeyHJYOAIKRDKYSHI-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.51
Rot. Bonds13

About 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide

6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide (PubChem CID 90780499) has the molecular formula C19H34N2O3S and a molecular weight of 370.56 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
PubChem CID90780499
Molecular FormulaC19H34N2O3S
Molecular Weight370.56 g/mol
Exact Mass370.23
IUPAC Name6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
SMILESCCSc1cc(O)n(CCCCCC(=O)NCCCCC(C)C)c1O
InChIInChI=1S/C19H34N2O3S/c1-4-25-16-14-18(23)21(19(16)24)13-9-5-6-11-17(22)20-12-8-7-10-15(2)3/h14-15,23-24H,4-13H2,1-3H3,(H,20,22)
InChIKeyHJYOAIKRDKYSHI-UHFFFAOYSA-N
XLogP4.51
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[[2,5-Dihydroxy-3-(2-hydroxyethylsulfanyl)pyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 53770927
3-(2-Aminoethylsulfanyl)-1-nonylpyrrole-2,5-diol
CID 53907803
6-[[4-[[3-(2-Carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 54419810
6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 54435875
5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
CID 90735280
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-(6-hydroxyhexyl)hexanamide
CID 90783319
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide
CID 90807905
5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide
CID 90814151
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide?
The IUPAC name of 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide (CID 90780499) is 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide.
What is the SMILES notation for 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide?
The canonical SMILES for 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide is CCSc1cc(O)n(CCCCCC(=O)NCCCCC(C)C)c1O.
What is the InChIKey of 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide?
The InChIKey is HJYOAIKRDKYSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O3S/c1-4-25-16-14-18(23)21(19(16)24)13-9-5-6-11-17(22)20-12-8-7-10-15(2)3/h14-15,23-24H,4-13H2,1-3H3,(H,20,22).
What are the key properties of 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide?
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide has a molecular weight of 370.56 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide is sourced from PubChem (CID 90780499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).