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

C21H36N2O3S — CID 54530156

IUPACN-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
SMILESCCCCCCCCCn1c(O)cc(SCCN(C=O)C2CCCC2)c1O
InChIInChI=1S/C21H36N2O3S/c1-2-3-4-5-6-7-10-13-23-20(25)16-19(21(23)26)27-15-14-22(17-24)18-11-8-9-12-18/h16-18,25-26H,2-15H2,1H3
InChIKeyYVYHKKXCTASATH-UHFFFAOYSA-N
MW396.60 g/mol
LogP5.14
Rot. Bonds14

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

N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide (PubChem CID 54530156) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
PubChem CID54530156
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC NameN-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
SMILESCCCCCCCCCn1c(O)cc(SCCN(C=O)C2CCCC2)c1O
InChIInChI=1S/C21H36N2O3S/c1-2-3-4-5-6-7-10-13-23-20(25)16-19(21(23)26)27-15-14-22(17-24)18-11-8-9-12-18/h16-18,25-26H,2-15H2,1H3
InChIKeyYVYHKKXCTASATH-UHFFFAOYSA-N
XLogP5.14
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide?
The IUPAC name of N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide (CID 54530156) is N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide.
What is the SMILES notation for N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide?
The canonical SMILES for N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide is CCCCCCCCCn1c(O)cc(SCCN(C=O)C2CCCC2)c1O.
What is the InChIKey of N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide?
The InChIKey is YVYHKKXCTASATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3S/c1-2-3-4-5-6-7-10-13-23-20(25)16-19(21(23)26)27-15-14-22(17-24)18-11-8-9-12-18/h16-18,25-26H,2-15H2,1H3.
What are the key properties of N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide?
N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide has a molecular weight of 396.60 g/mol, XLogP of 5.14, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide is sourced from PubChem (CID 54530156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).