[2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C26H32N2O6S2 — CID 24982412

About [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 24982412) has the molecular formula C26H32N2O6S2 and a molecular weight of 532.68 g/mol. Its IUPAC name is [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

• Compound Name: [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
• PubChem CID: 24982412
• Molecular Formula: C26H32N2O6S2
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.17
• IUPAC Name: [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
• SMILES: Cc1ccc(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2ccc(C)c(C)c2)cc1C
• InChI: InChI=1S/C26H32N2O6S2/c1-17-5-7-21(11-19(17)3)35-15-25(31)33-13-23(29)27-9-10-28-24(30)14-34-26(32)16-36-22-8-6-18(2)20(4)12-22/h5-8,11-12H,9-10,13-16H2,1-4H3,(H,27,29)(H,28,30)
• InChIKey: KOKHLAZCNSEHJZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?

The IUPAC name of [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 24982412) is [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

What is the SMILES notation for [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?

The canonical SMILES for [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2ccc(C)c(C)c2)cc1C.

What is the InChIKey of [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?

The InChIKey is KOKHLAZCNSEHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S2/c1-17-5-7-21(11-19(17)3)35-15-25(31)33-13-23(29)27-9-10-28-24(30)14-34-26(32)16-36-22-8-6-18(2)20(4)12-22/h5-8,11-12H,9-10,13-16H2,1-4H3,(H,27,29)(H,28,30).

What are the key properties of [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?

[2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 532.68 g/mol, XLogP of 3.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 24982412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).