6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide

C15H30N2O2S — CID 59934697

IUPAC6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide
SMILESCCCCCNC(=O)CCCCCNC(=O)CCSC
InChIInChI=1S/C15H30N2O2S/c1-3-4-7-11-16-14(18)9-6-5-8-12-17-15(19)10-13-20-2/h3-13H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyKQWVJGXVEBFQGL-UHFFFAOYSA-N
MW302.48 g/mol
LogP2.72
Rot. Bonds13

About 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide

6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide (PubChem CID 59934697) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide.

Molecular Properties

Compound Name6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide
PubChem CID59934697
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Name6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide
SMILESCCCCCNC(=O)CCCCCNC(=O)CCSC
InChIInChI=1S/C15H30N2O2S/c1-3-4-7-11-16-14(18)9-6-5-8-12-17-15(19)10-13-20-2/h3-13H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyKQWVJGXVEBFQGL-UHFFFAOYSA-N
XLogP2.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide?
The IUPAC name of 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide (CID 59934697) is 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide.
What is the SMILES notation for 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide?
The canonical SMILES for 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide is CCCCCNC(=O)CCCCCNC(=O)CCSC.
What is the InChIKey of 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide?
The InChIKey is KQWVJGXVEBFQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-3-4-7-11-16-14(18)9-6-5-8-12-17-15(19)10-13-20-2/h3-13H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide?
6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide has a molecular weight of 302.48 g/mol, XLogP of 2.72, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfanylpropanoylamino)-N-pentylhexanamide is sourced from PubChem (CID 59934697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).