3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide

C24H37N3O5S2 — CID 170111225

About 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide

3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (PubChem CID 170111225) has the molecular formula C24H37N3O5S2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
• PubChem CID: 170111225
• Molecular Formula: C24H37N3O5S2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.22
• IUPAC Name: 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
• SMILES: CC#CCNC(=O)COCCOC(COc1cccc(C(=O)NCCNC)c1)SSC(C)(C)C
• InChI: InChI=1S/C24H37N3O5S2/c1-6-7-11-26-21(28)17-30-14-15-31-22(33-34-24(2,3)4)18-32-20-10-8-9-19(16-20)23(29)27-13-12-25-5/h8-10,16,22,25H,11-15,17-18H2,1-5H3,(H,26,28)(H,27,29)
• InChIKey: QWBAIWDOQCDNCF-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	2.69
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-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The IUPAC name of 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (CID 170111225) is 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.

What is the SMILES notation for 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

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

What is the InChIKey of 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The InChIKey is QWBAIWDOQCDNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5S2/c1-6-7-11-26-21(28)17-30-14-15-31-22(33-34-24(2,3)4)18-32-20-10-8-9-19(16-20)23(29)27-13-12-25-5/h8-10,16,22,25H,11-15,17-18H2,1-5H3,(H,26,28)(H,27,29).

What are the key properties of 3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

3-[2-(tert-butyldisulfanyl)-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 511.71 g/mol, XLogP of 2.69, 16 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-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 170111225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).