3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide

C20H36N2O4S — CID 91055040

IUPAC3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide
SMILESCCSc1cc(O)n(CCC(=O)NCCOC(C)(C)CCC(C)(C)C)c1O
InChIInChI=1S/C20H36N2O4S/c1-7-27-15-14-17(24)22(18(15)25)12-8-16(23)21-11-13-26-20(5,6)10-9-19(2,3)4/h14,24-25H,7-13H2,1-6H3,(H,21,23)
InChIKeyOKJUWNKZQHDCSP-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.14
Rot. Bonds11

About 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide

3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide (PubChem CID 91055040) has the molecular formula C20H36N2O4S and a molecular weight of 400.59 g/mol. Its IUPAC name is 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide
PubChem CID91055040
Molecular FormulaC20H36N2O4S
Molecular Weight400.59 g/mol
Exact Mass400.24
IUPAC Name3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide
SMILESCCSc1cc(O)n(CCC(=O)NCCOC(C)(C)CCC(C)(C)C)c1O
InChIInChI=1S/C20H36N2O4S/c1-7-27-15-14-17(24)22(18(15)25)12-8-16(23)21-11-13-26-20(5,6)10-9-19(2,3)4/h14,24-25H,7-13H2,1-6H3,(H,21,23)
InChIKeyOKJUWNKZQHDCSP-UHFFFAOYSA-N
XLogP4.14
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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
4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 90875631
4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide
CID 90893983
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
CID 90953222
4-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 91055268
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide
CID 91060410

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide?
The IUPAC name of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide (CID 91055040) is 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide.
What is the SMILES notation for 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide?
The canonical SMILES for 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide is CCSc1cc(O)n(CCC(=O)NCCOC(C)(C)CCC(C)(C)C)c1O.
What is the InChIKey of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide?
The InChIKey is OKJUWNKZQHDCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4S/c1-7-27-15-14-17(24)22(18(15)25)12-8-16(23)21-11-13-26-20(5,6)10-9-19(2,3)4/h14,24-25H,7-13H2,1-6H3,(H,21,23).
What are the key properties of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide?
3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide has a molecular weight of 400.59 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide is sourced from PubChem (CID 91055040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).