3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide

C34H55N3O6S2 — CID 164933484

About 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide

3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide (PubChem CID 164933484) has the molecular formula C34H55N3O6S2 and a molecular weight of 665.96 g/mol. Its IUPAC name is 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide
• PubChem CID: 164933484
• Molecular Formula: C34H55N3O6S2
• Molecular Weight: 665.96 g/mol
• Exact Mass: 665.35
• IUPAC Name: 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide
• SMILES: CC(C)C#CCNC(=O)COCCOC(COc1cccc(C(=O)NCCNC(=O)CCCCCC(C)C)c1)SSC(C)(C)C
• InChI: InChI=1S/C34H55N3O6S2/c1-26(2)13-9-8-10-17-30(38)36-19-20-37-33(40)28-15-11-16-29(23-28)43-25-32(44-45-34(5,6)7)42-22-21-41-24-31(39)35-18-12-14-27(3)4/h11,15-16,23,26-27,32H,8-10,13,17-22,24-25H2,1-7H3,(H,35,39)(H,36,38)(H,37,40)
• InChIKey: OFTRIIPBYHCKBR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.96
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide?

The IUPAC name of 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide (CID 164933484) is 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide.

What is the SMILES notation for 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide?

The canonical SMILES for 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide is CC(C)C#CCNC(=O)COCCOC(COc1cccc(C(=O)NCCNC(=O)CCCCCC(C)C)c1)SSC(C)(C)C.

What is the InChIKey of 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide?

The InChIKey is OFTRIIPBYHCKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N3O6S2/c1-26(2)13-9-8-10-17-30(38)36-19-20-37-33(40)28-15-11-16-29(23-28)43-25-32(44-45-34(5,6)7)42-22-21-41-24-31(39)35-18-12-14-27(3)4/h11,15-16,23,26-27,32H,8-10,13,17-22,24-25H2,1-7H3,(H,35,39)(H,36,38)(H,37,40).

What are the key properties of 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide?

3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide has a molecular weight of 665.96 g/mol, XLogP of 5.83, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(7-methyloctanoylamino)ethyl]benzamide is sourced from PubChem (CID 164933484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).