4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide

C14H30N4O2S2 — CID 54554617

IUPAC4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide
SMILESNCCCC(=O)NCCCSSCCCNC(=O)CCCN
InChIInChI=1S/C14H30N4O2S2/c15-7-1-5-13(19)17-9-3-11-21-22-12-4-10-18-14(20)6-2-8-16/h1-12,15-16H2,(H,17,19)(H,18,20)
InChIKeyZMHKTHKMLZOGBY-UHFFFAOYSA-N
MW350.55 g/mol
LogP0.86
Rot. Bonds15

About 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide

4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide (PubChem CID 54554617) has the molecular formula C14H30N4O2S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide
PubChem CID54554617
Molecular FormulaC14H30N4O2S2
Molecular Weight350.55 g/mol
Exact Mass350.18
IUPAC Name4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide
SMILESNCCCC(=O)NCCCSSCCCNC(=O)CCCN
InChIInChI=1S/C14H30N4O2S2/c15-7-1-5-13(19)17-9-3-11-21-22-12-4-10-18-14(20)6-2-8-16/h1-12,15-16H2,(H,17,19)(H,18,20)
InChIKeyZMHKTHKMLZOGBY-UHFFFAOYSA-N
XLogP0.86
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide?
The IUPAC name of 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide (CID 54554617) is 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide.
What is the SMILES notation for 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide?
The canonical SMILES for 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide is NCCCC(=O)NCCCSSCCCNC(=O)CCCN.
What is the InChIKey of 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide?
The InChIKey is ZMHKTHKMLZOGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2S2/c15-7-1-5-13(19)17-9-3-11-21-22-12-4-10-18-14(20)6-2-8-16/h1-12,15-16H2,(H,17,19)(H,18,20).
What are the key properties of 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide?
4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide has a molecular weight of 350.55 g/mol, XLogP of 0.86, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[3-(4-aminobutanoylamino)propyldisulfanyl]propyl]butanamide is sourced from PubChem (CID 54554617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).