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

C26H41N3O5S2 — CID 155242850

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

3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (PubChem CID 155242850) has the molecular formula C26H41N3O5S2 and a molecular weight of 539.76 g/mol. Its IUPAC name is 3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
• PubChem CID: 155242850
• Molecular Formula: C26H41N3O5S2
• Molecular Weight: 539.76 g/mol
• Exact Mass: 539.25
• IUPAC Name: 3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
• SMILES: CNCCNC(=O)c1cccc(OC[C@@H](OCCOCC(=O)NCC#CC(C)C)SSC(C)(C)C)c1
• InChI: InChI=1S/C26H41N3O5S2/c1-20(2)9-8-12-28-23(30)18-32-15-16-33-24(35-36-26(3,4)5)19-34-22-11-7-10-21(17-22)25(31)29-14-13-27-6/h7,10-11,17,20,24,27H,12-16,18-19H2,1-6H3,(H,28,30)(H,29,31)/t24-/m0/s1
• InChIKey: SKTOJMYPBNASJW-DEOSSOPVSA-N
• XLogP: 3.33
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.76
LogP ≤ 5	3.33
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-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The IUPAC name of 3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (CID 155242850) is 3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.

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

The canonical SMILES for 3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide is CNCCNC(=O)c1cccc(OC[C@@H](OCCOCC(=O)NCC#CC(C)C)SSC(C)(C)C)c1.

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

The InChIKey is SKTOJMYPBNASJW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H41N3O5S2/c1-20(2)9-8-12-28-23(30)18-32-15-16-33-24(35-36-26(3,4)5)19-34-22-11-7-10-21(17-22)25(31)29-14-13-27-6/h7,10-11,17,20,24,27H,12-16,18-19H2,1-6H3,(H,28,30)(H,29,31)/t24-/m0/s1.

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

3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 539.76 g/mol, XLogP of 3.33, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-(tert-butyldisulfanyl)-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 155242850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).