2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide

C13H28N4O2S — CID 118721820

IUPAC2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide
SMILESCC(=O)NCCSCC(=O)NCCCCNCCCN
InChIInChI=1S/C13H28N4O2S/c1-12(18)16-9-10-20-11-13(19)17-8-3-2-6-15-7-4-5-14/h15H,2-11,14H2,1H3,(H,16,18)(H,17,19)
InChIKeyDWOIJKDFMKWVOA-UHFFFAOYSA-N
MW304.46 g/mol
LogP-0.31
Rot. Bonds13

About 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide

2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide (PubChem CID 118721820) has the molecular formula C13H28N4O2S and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide.

Molecular Properties

Compound Name2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide
PubChem CID118721820
Molecular FormulaC13H28N4O2S
Molecular Weight304.46 g/mol
Exact Mass304.19
IUPAC Name2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide
SMILESCC(=O)NCCSCC(=O)NCCCCNCCCN
InChIInChI=1S/C13H28N4O2S/c1-12(18)16-9-10-20-11-13(19)17-8-3-2-6-15-7-4-5-14/h15H,2-11,14H2,1H3,(H,16,18)(H,17,19)
InChIKeyDWOIJKDFMKWVOA-UHFFFAOYSA-N
XLogP-0.31
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminopropylamino)butyl]acetamide;hydron;dichloride
CID 74764694
N-[2-[4-(3-aminopropylamino)butylamino]ethyl]acetamide
CID 59687521
N-[3-[4-(2-aminoethylamino)butylamino]propyl]acetamide
CID 59687519
N-[2-(4-aminobutylamino)ethyl]acetamide;N-[3-[4-(2-aminoethylamino)butylamino]propyl]acetamide;N-[2-(2-aminoethylamino)ethyl]acetamide;N-[3-(2-aminoethylamino)propyl]acetamide;N-[3-[4-[3-(2-aminoethylamino)propylamino]butylamino]propyl]acetamide;N-[2-[3-(2-aminoethylamino)propylamino]ethyl]acetamide;N-[3-[3-(2-aminoethylamino)propylamino]propyl]acetamide;N-[2-[4-(3-aminopropylamino)butylamino]ethyl]acetamide;N-[2-(3-aminopropylamino)ethyl]acetamide;N-[2-[2-(3-aminopropylamino)ethylamino]ethyl]acetamide
CID 159263128
N-[2-(4-aminobutylamino)ethyl]acetamide;N-[3-[4-(2-aminoethylamino)butylamino]propyl]acetamide;N-[2-(2-aminoethylamino)ethyl]acetamide;N-[3-(2-aminoethylamino)propyl]acetamide;N-[3-[4-[3-(2-aminoethylamino)propylamino]butylamino]propyl]acetamide;N-[2-[3-(2-aminoethylamino)propylamino]ethyl]acetamide;N-[3-[3-(2-aminoethylamino)propylamino]propyl]acetamide;N-[2-(3-aminopropylamino)ethyl]acetamide;N-[2-[2-(3-aminopropylamino)ethylamino]ethyl]acetamide
CID 159062074
2-(2-aminoethylsulfanyl)-N-pentylacetamide
CID 84556648
N-(4-aminobutyl)acetamide;N-(5-aminopentyl)acetamide;N-(3-aminopropyl)acetamide
CID 161046106
N-[4-(4-acetamidobutylamino)butyl]acetamide
CID 10332037
methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate
CID 119320170
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
S-[2-(6-aminohexylamino)-2-oxoethyl] ethanethioate
CID 86603506
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide?
The IUPAC name of 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide (CID 118721820) is 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide.
What is the SMILES notation for 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide?
The canonical SMILES for 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide is CC(=O)NCCSCC(=O)NCCCCNCCCN.
What is the InChIKey of 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide?
The InChIKey is DWOIJKDFMKWVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2S/c1-12(18)16-9-10-20-11-13(19)17-8-3-2-6-15-7-4-5-14/h15H,2-11,14H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide?
2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide has a molecular weight of 304.46 g/mol, XLogP of -0.31, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide is sourced from PubChem (CID 118721820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).