3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide

C30H54N2O7S3 — CID 167289905

About 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide

3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 167289905) has the molecular formula C30H54N2O7S3 and a molecular weight of 650.97 g/mol. Its IUPAC name is 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 167289905
• Molecular Formula: C30H54N2O7S3
• Molecular Weight: 650.97 g/mol
• Exact Mass: 650.31
• IUPAC Name: 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CSCOCCOC(C)(COc1cccc(C(=O)NCCOCCOCCOCCCNC(C)C)c1)SSC(C)(C)C
• InChI: InChI=1S/C30H54N2O7S3/c1-25(2)31-12-9-14-34-16-18-36-19-17-35-15-13-32-28(33)26-10-8-11-27(22-26)38-23-30(6,42-41-29(3,4)5)39-21-20-37-24-40-7/h8,10-11,22,25,31H,9,12-21,23-24H2,1-7H3,(H,32,33)
• InChIKey: SFBZVULSTRKBRP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 96.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.97
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide (CID 167289905) is 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide is CSCOCCOC(C)(COc1cccc(C(=O)NCCOCCOCCOCCCNC(C)C)c1)SSC(C)(C)C.

What is the InChIKey of 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is SFBZVULSTRKBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O7S3/c1-25(2)31-12-9-14-34-16-18-36-19-17-35-15-13-32-28(33)26-10-8-11-27(22-26)38-23-30(6,42-41-29(3,4)5)39-21-20-37-24-40-7/h8,10-11,22,25,31H,9,12-21,23-24H2,1-7H3,(H,32,33).

What are the key properties of 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide?

3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 650.97 g/mol, XLogP of 5.48, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 167289905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).