3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride

C16H34ClN5O3S — CID 118721806

IUPAC3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride
SMILESCC(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCN.Cl
InChIInChI=1S/C16H33N5O3S.ClH/c1-14(22)19-10-5-15(23)21-11-12-25-13-16(24)20-9-4-8-18-7-3-2-6-17;/h18H,2-13,17H2,1H3,(H,19,22)(H,20,24)(H,21,23);1H
InChIKeySJTHMCNALXDRCP-UHFFFAOYSA-N
MW412.00 g/mol
LogP-0.38
Rot. Bonds16

About 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride

3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride (PubChem CID 118721806) has the molecular formula C16H34ClN5O3S and a molecular weight of 412.00 g/mol. Its IUPAC name is 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride
PubChem CID118721806
Molecular FormulaC16H34ClN5O3S
Molecular Weight412.00 g/mol
Exact Mass411.21
IUPAC Name3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride
SMILESCC(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCN.Cl
InChIInChI=1S/C16H33N5O3S.ClH/c1-14(22)19-10-5-15(23)21-11-12-25-13-16(24)20-9-4-8-18-7-3-2-6-17;/h18H,2-13,17H2,1H3,(H,19,22)(H,20,24)(H,21,23);1H
InChIKeySJTHMCNALXDRCP-UHFFFAOYSA-N
XLogP-0.38
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride?
The IUPAC name of 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride (CID 118721806) is 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride?
The canonical SMILES for 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride is CC(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCN.Cl.
What is the InChIKey of 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride?
The InChIKey is SJTHMCNALXDRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O3S.ClH/c1-14(22)19-10-5-15(23)21-11-12-25-13-16(24)20-9-4-8-18-7-3-2-6-17;/h18H,2-13,17H2,1H3,(H,19,22)(H,20,24)(H,21,23);1H.
What are the key properties of 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride?
3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride has a molecular weight of 412.00 g/mol, XLogP of -0.38, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride is sourced from PubChem (CID 118721806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).