N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide

C9H18N2O2S2 — CID 59306069

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)NCCSSCCN
InChIInChI=1S/C9H18N2O2S2/c1-8(12)2-3-9(13)11-5-7-15-14-6-4-10/h2-7,10H2,1H3,(H,11,13)
InChIKeyKLVRRIXZWRJSNP-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.81
Rot. Bonds9

About N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide

N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide (PubChem CID 59306069) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide
PubChem CID59306069
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)NCCSSCCN
InChIInChI=1S/C9H18N2O2S2/c1-8(12)2-3-9(13)11-5-7-15-14-6-4-10/h2-7,10H2,1H3,(H,11,13)
InChIKeyKLVRRIXZWRJSNP-UHFFFAOYSA-N
XLogP0.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide (CID 59306069) is N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide is CC(=O)CCC(=O)NCCSSCCN.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide?
The InChIKey is KLVRRIXZWRJSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-8(12)2-3-9(13)11-5-7-15-14-6-4-10/h2-7,10H2,1H3,(H,11,13).
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide?
N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide has a molecular weight of 250.39 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-4-oxopentanamide is sourced from PubChem (CID 59306069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).