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

C19H41ClN6O3S — CID 118721821

IUPAC3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride
SMILESCC(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN.Cl
InChIInChI=1S/C19H40N6O3S.ClH/c1-17(26)23-13-6-18(27)25-14-15-29-16-19(28)24-12-5-11-22-9-3-2-8-21-10-4-7-20;/h21-22H,2-16,20H2,1H3,(H,23,26)(H,24,28)(H,25,27);1H
InChIKeyZRVOIELVNWDKFP-UHFFFAOYSA-N
MW469.10 g/mol
LogP-0.40
Rot. Bonds20

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

3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride (PubChem CID 118721821) has the molecular formula C19H41ClN6O3S and a molecular weight of 469.10 g/mol. Its IUPAC name is 3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride
PubChem CID118721821
Molecular FormulaC19H41ClN6O3S
Molecular Weight469.10 g/mol
Exact Mass468.26
IUPAC Name3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride
SMILESCC(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN.Cl
InChIInChI=1S/C19H40N6O3S.ClH/c1-17(26)23-13-6-18(27)25-14-15-29-16-19(28)24-12-5-11-22-9-3-2-8-21-10-4-7-20;/h21-22H,2-16,20H2,1H3,(H,23,26)(H,24,28)(H,25,27);1H
InChIKeyZRVOIELVNWDKFP-UHFFFAOYSA-N
XLogP-0.40
TPSA137.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.10
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride?
The IUPAC name of 3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride (CID 118721821) is 3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride?
The canonical SMILES for 3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride is CC(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN.Cl.
What is the InChIKey of 3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride?
The InChIKey is ZRVOIELVNWDKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N6O3S.ClH/c1-17(26)23-13-6-18(27)25-14-15-29-16-19(28)24-12-5-11-22-9-3-2-8-21-10-4-7-20;/h21-22H,2-16,20H2,1H3,(H,23,26)(H,24,28)(H,25,27);1H.
What are the key properties of 3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride?
3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride has a molecular weight of 469.10 g/mol, XLogP of -0.40, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]sulfanylethyl]propanamide;hydrochloride is sourced from PubChem (CID 118721821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).