3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate

C44H91N7O9S4 — CID 144617026

About 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate

3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate (PubChem CID 144617026) has the molecular formula C44H91N7O9S4 and a molecular weight of 990.52 g/mol. Its IUPAC name is 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate.

Molecular Properties

• Compound Name: 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate
• PubChem CID: 144617026
• Molecular Formula: C44H91N7O9S4
• Molecular Weight: 990.52 g/mol
• Exact Mass: 989.58
• IUPAC Name: 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate
• SMILES: CC(C)(C)CCN(CCC=O)CCCCO.CN1CCN(CCCNCCC(=O)OCCSS)CC1.COCCSSC(C)(C)COC(=O)CCNCCCN1CCNCC1.O=CO
• InChI: InChI=1S/C17H35N3O3S2.C13H27N3O2S2.C13H27NO2.CH2O2/c1-17(2,25-24-14-13-22-3)15-23-16(21)5-7-18-6-4-10-20-11-8-19-9-12-20;1-15-7-9-16(10-8-15)6-2-4-14-5-3-13(17)18-11-12-20-19;1-13(2,3)7-10-14(9-6-12-16)8-4-5-11-15;2-1-3/h18-19H,4-15H2,1-3H3;14,19H,2-12H2,1H3;12,15H,4-11H2,1-3H3;1H,(H,2,3)
• InChIKey: YVJZBKVGBSJKCV-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 185.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.52
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate?

The IUPAC name of 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate (CID 144617026) is 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate.

What is the SMILES notation for 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate?

The canonical SMILES for 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate is CC(C)(C)CCN(CCC=O)CCCCO.CN1CCN(CCCNCCC(=O)OCCSS)CC1.COCCSSC(C)(C)COC(=O)CCNCCCN1CCNCC1.O=CO.

What is the InChIKey of 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate?

The InChIKey is YVJZBKVGBSJKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3S2.C13H27N3O2S2.C13H27NO2.CH2O2/c1-17(2,25-24-14-13-22-3)15-23-16(21)5-7-18-6-4-10-20-11-8-19-9-12-20;1-15-7-9-16(10-8-15)6-2-4-14-5-3-13(17)18-11-12-20-19;1-13(2,3)7-10-14(9-6-12-16)8-4-5-11-15;2-1-3/h18-19H,4-15H2,1-3H3;14,19H,2-12H2,1H3;12,15H,4-11H2,1-3H3;1H,(H,2,3).

What are the key properties of 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate?

3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate has a molecular weight of 990.52 g/mol, XLogP of 4.12, 33 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-dimethylbutyl(4-hydroxybutyl)amino]propanal;2-(disulfanyl)ethyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate;formic acid;[2-(2-methoxyethyldisulfanyl)-2-methylpropyl] 3-(3-piperazin-1-ylpropylamino)propanoate is sourced from PubChem (CID 144617026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).