2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide

C15H26N2O4S — CID 89353259

IUPAC2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide
SMILESCC(=O)CC(SCCC(N)C=O)C(=O)NCCCCCC=O
InChIInChI=1S/C15H26N2O4S/c1-12(20)10-14(22-9-6-13(16)11-19)15(21)17-7-4-2-3-5-8-18/h8,11,13-14H,2-7,9-10,16H2,1H3,(H,17,21)
InChIKeyYHEIIHNILQXNDO-UHFFFAOYSA-N
MW330.45 g/mol
LogP0.86
Rot. Bonds14

About 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide

2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide (PubChem CID 89353259) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide.

Molecular Properties

Compound Name2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide
PubChem CID89353259
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide
SMILESCC(=O)CC(SCCC(N)C=O)C(=O)NCCCCCC=O
InChIInChI=1S/C15H26N2O4S/c1-12(20)10-14(22-9-6-13(16)11-19)15(21)17-7-4-2-3-5-8-18/h8,11,13-14H,2-7,9-10,16H2,1H3,(H,17,21)
InChIKeyYHEIIHNILQXNDO-UHFFFAOYSA-N
XLogP0.86
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide?
The IUPAC name of 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide (CID 89353259) is 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide.
What is the SMILES notation for 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide?
The canonical SMILES for 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide is CC(=O)CC(SCCC(N)C=O)C(=O)NCCCCCC=O.
What is the InChIKey of 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide?
The InChIKey is YHEIIHNILQXNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-12(20)10-14(22-9-6-13(16)11-19)15(21)17-7-4-2-3-5-8-18/h8,11,13-14H,2-7,9-10,16H2,1H3,(H,17,21).
What are the key properties of 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide?
2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide has a molecular weight of 330.45 g/mol, XLogP of 0.86, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-oxobutyl)sulfanyl-4-oxo-N-(6-oxohexyl)pentanamide is sourced from PubChem (CID 89353259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).