3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide

C₂₇H₄₃N₃O₇S₂ — CID 155048597

About 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide

3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide (PubChem CID 155048597) has the molecular formula C₂₇H₄₃N₃O₇S₂ and a molecular weight of 585.79 g/mol. Its IUPAC name is 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide
• PubChem CID: 155048597
• Molecular Formula: C₂₇H₄₃N₃O₇S₂
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.25
• IUPAC Name: 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide
• SMILES: CC#CCOCCNC(=O)CCCOCCOCCOC(COc1cccc(C(=O)NCCNC)c1)SSC
• InChI: InChI=1S/C27H43N3O7S2/c1-4-5-14-33-16-13-29-25(31)10-7-15-34-17-18-35-19-20-36-26(39-38-3)22-37-24-9-6-8-23(21-24)27(32)30-12-11-28-2/h6,8-9,21,26,28H,7,10-20,22H2,1-3H3,(H,29,31)(H,30,32)
• InChIKey: YKIKWNAVBNXZLP-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The IUPAC name of 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide (CID 155048597) is 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide.

What is the SMILES notation for 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The canonical SMILES for 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide is CC#CCOCCNC(=O)CCCOCCOCCOC(COc1cccc(C(=O)NCCNC)c1)SSC.

What is the InChIKey of 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide?

The InChIKey is YKIKWNAVBNXZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O7S2/c1-4-5-14-33-16-13-29-25(31)10-7-15-34-17-18-35-19-20-36-26(39-38-3)22-37-24-9-6-8-23(21-24)27(32)30-12-11-28-2/h6,8-9,21,26,28H,7,10-20,22H2,1-3H3,(H,29,31)(H,30,32).

What are the key properties of 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide?

3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 585.79 g/mol, XLogP of 2.34, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 155048597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155048597 — identifiers, structure, computed properties (public domain)

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