6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide

C36H68N2O3S — CID 154980644

IUPAC6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
SMILESCCCCCCCC(CCCCCCC)NC(=O)CCCCCN1C(=O)CC(SC(CCCCC)CCCCC)C1=O
InChIInChI=1S/C36H68N2O3S/c1-5-9-13-15-20-24-31(25-21-16-14-10-6-2)37-34(39)28-22-17-23-29-38-35(40)30-33(36(38)41)42-32(26-18-11-7-3)27-19-12-8-4/h31-33H,5-30H2,1-4H3,(H,37,39)
InChIKeyYLRORZPHZRVFRF-UHFFFAOYSA-N
MW609.02 g/mol
LogP10.14
Rot. Bonds29

About 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide

6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide (PubChem CID 154980644) has the molecular formula C36H68N2O3S and a molecular weight of 609.02 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide.

Molecular Properties

Compound Name6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
PubChem CID154980644
Molecular FormulaC36H68N2O3S
Molecular Weight609.02 g/mol
Exact Mass608.50
IUPAC Name6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
SMILESCCCCCCCC(CCCCCCC)NC(=O)CCCCCN1C(=O)CC(SC(CCCCC)CCCCC)C1=O
InChIInChI=1S/C36H68N2O3S/c1-5-9-13-15-20-24-31(25-21-16-14-10-6-2)37-34(39)28-22-17-23-29-38-35(40)30-33(36(38)41)42-32(26-18-11-7-3)27-19-12-8-4/h31-33H,5-30H2,1-4H3,(H,37,39)
InChIKeyYLRORZPHZRVFRF-UHFFFAOYSA-N
XLogP10.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.02
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxo-3-pentan-2-ylsulfanylpyrrolidin-1-yl)hexanehydrazide
CID 121328368
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione
CID 126491665
methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
2-[3-(3-hexan-2-ylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[(2S)-1-oxopropan-2-yl]propanamide
CID 172565705
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide
CID 118360441
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
CID 143795455

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide?
The IUPAC name of 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide (CID 154980644) is 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide.
What is the SMILES notation for 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide?
The canonical SMILES for 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide is CCCCCCCC(CCCCCCC)NC(=O)CCCCCN1C(=O)CC(SC(CCCCC)CCCCC)C1=O.
What is the InChIKey of 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide?
The InChIKey is YLRORZPHZRVFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N2O3S/c1-5-9-13-15-20-24-31(25-21-16-14-10-6-2)37-34(39)28-22-17-23-29-38-35(40)30-33(36(38)41)42-32(26-18-11-7-3)27-19-12-8-4/h31-33H,5-30H2,1-4H3,(H,37,39).
What are the key properties of 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide?
6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide has a molecular weight of 609.02 g/mol, XLogP of 10.14, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide is sourced from PubChem (CID 154980644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).