5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid

C25H39N3O7S2 — CID 162036080

About 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid

5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid (PubChem CID 162036080) has the molecular formula C25H39N3O7S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid
• PubChem CID: 162036080
• Molecular Formula: C25H39N3O7S2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.22
• IUPAC Name: 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid
• SMILES: CC[C@@H](CCCCNC(=O)CCSSc1ccccn1)C(=O)NCCOCCOCC(=O)CCC(=O)O
• InChI: InChI=1S/C25H39N3O7S2/c1-2-20(25(33)28-14-15-34-16-17-35-19-21(29)9-10-24(31)32)7-3-5-12-26-22(30)11-18-36-37-23-8-4-6-13-27-23/h4,6,8,13,20H,2-3,5,7,9-12,14-19H2,1H3,(H,26,30)(H,28,33)(H,31,32)/t20-/m0/s1
• InChIKey: ZQFIODQGKXQOPV-FQEVSTJZSA-N
• XLogP: 3.11
• TPSA: 143.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid (CID 162036080) is 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid is CC[C@@H](CCCCNC(=O)CCSSc1ccccn1)C(=O)NCCOCCOCC(=O)CCC(=O)O.

What is the InChIKey of 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid?

The InChIKey is ZQFIODQGKXQOPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H39N3O7S2/c1-2-20(25(33)28-14-15-34-16-17-35-19-21(29)9-10-24(31)32)7-3-5-12-26-22(30)11-18-36-37-23-8-4-6-13-27-23/h4,6,8,13,20H,2-3,5,7,9-12,14-19H2,1H3,(H,26,30)(H,28,33)(H,31,32)/t20-/m0/s1.

What are the key properties of 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid?

5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid has a molecular weight of 557.74 g/mol, XLogP of 3.11, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid is sourced from PubChem (CID 162036080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).