3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide

C26H41N3O7S2 — CID 167473694

About 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide

3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide (PubChem CID 167473694) has the molecular formula C26H41N3O7S2 and a molecular weight of 571.76 g/mol. Its IUPAC name is 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide
• PubChem CID: 167473694
• Molecular Formula: C26H41N3O7S2
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.24
• IUPAC Name: 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide
• SMILES: C#CCOCCNC(=O)CCCOCCOCCOC(COc1cccc(C(=O)NCCNCC)c1)SS
• InChI: InChI=1S/C26H41N3O7S2/c1-3-13-32-15-12-28-24(30)9-6-14-33-16-17-34-18-19-35-25(38-37)21-36-23-8-5-7-22(20-23)26(31)29-11-10-27-4-2/h1,5,7-8,20,25,27,37H,4,6,9-19,21H2,2H3,(H,28,30)(H,29,31)
• InChIKey: HSHSXERQQHKWDM-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 116.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide?

The IUPAC name of 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide (CID 167473694) is 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide.

What is the SMILES notation for 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide?

The canonical SMILES for 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide is C#CCOCCNC(=O)CCCOCCOCCOC(COc1cccc(C(=O)NCCNCC)c1)SS.

What is the InChIKey of 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide?

The InChIKey is HSHSXERQQHKWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O7S2/c1-3-13-32-15-12-28-24(30)9-6-14-33-16-17-34-18-19-35-25(38-37)21-36-23-8-5-7-22(20-23)26(31)29-11-10-27-4-2/h1,5,7-8,20,25,27,37H,4,6,9-19,21H2,2H3,(H,28,30)(H,29,31).

What are the key properties of 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide?

3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide has a molecular weight of 571.76 g/mol, XLogP of 1.90, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide is sourced from PubChem (CID 167473694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).