N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide

C23H42N2O3S — CID 91122661

IUPACN-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide
SMILESCCCCCCCCCn1c(O)cc(SCCNC(=O)C(CC)CCCC)c1O
InChIInChI=1S/C23H42N2O3S/c1-4-7-9-10-11-12-13-16-25-21(26)18-20(23(25)28)29-17-15-24-22(27)19(6-3)14-8-5-2/h18-19,26,28H,4-17H2,1-3H3,(H,24,27)
InChIKeyGUWCGCYPAUGKBN-UHFFFAOYSA-N
MW426.67 g/mol
LogP6.07
Rot. Bonds17

About N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide

N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide (PubChem CID 91122661) has the molecular formula C23H42N2O3S and a molecular weight of 426.67 g/mol. Its IUPAC name is N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide
PubChem CID91122661
Molecular FormulaC23H42N2O3S
Molecular Weight426.67 g/mol
Exact Mass426.29
IUPAC NameN-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide
SMILESCCCCCCCCCn1c(O)cc(SCCNC(=O)C(CC)CCCC)c1O
InChIInChI=1S/C23H42N2O3S/c1-4-7-9-10-11-12-13-16-25-21(26)18-20(23(25)28)29-17-15-24-22(27)19(6-3)14-8-5-2/h18-19,26,28H,4-17H2,1-3H3,(H,24,27)
InChIKeyGUWCGCYPAUGKBN-UHFFFAOYSA-N
XLogP6.07
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 56.07
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

2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
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
N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54077466
N-cyclopropyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54185267
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
N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54530156
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-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide?
The IUPAC name of N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide (CID 91122661) is N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide.
What is the SMILES notation for N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide?
The canonical SMILES for N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide is CCCCCCCCCn1c(O)cc(SCCNC(=O)C(CC)CCCC)c1O.
What is the InChIKey of N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide?
The InChIKey is GUWCGCYPAUGKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O3S/c1-4-7-9-10-11-12-13-16-25-21(26)18-20(23(25)28)29-17-15-24-22(27)19(6-3)14-8-5-2/h18-19,26,28H,4-17H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide?
N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide has a molecular weight of 426.67 g/mol, XLogP of 6.07, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide is sourced from PubChem (CID 91122661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).