(2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate

C19H30N4O8S2 — CID 159264268

About (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate (PubChem CID 159264268) has the molecular formula C19H30N4O8S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate
• PubChem CID: 159264268
• Molecular Formula: C19H30N4O8S2
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.15
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate
• SMILES: [N-]=[N+]=NCCOCCOCCOCCC(=O)CCCSSCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C19H30N4O8S2/c20-22-21-7-9-29-11-13-30-12-10-28-8-5-16(24)2-1-14-32-33-15-6-19(27)31-23-17(25)3-4-18(23)26/h1-15H2
• InChIKey: KWXAXZOJIYYSBP-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 157.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate (CID 159264268) is (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate is [N-]=[N+]=NCCOCCOCCOCCC(=O)CCCSSCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate?

The InChIKey is KWXAXZOJIYYSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O8S2/c20-22-21-7-9-29-11-13-30-12-10-28-8-5-16(24)2-1-14-32-33-15-6-19(27)31-23-17(25)3-4-18(23)26/h1-15H2.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate has a molecular weight of 506.60 g/mol, XLogP of 2.46, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[[6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4-oxohexyl]disulfanyl]propanoate is sourced from PubChem (CID 159264268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).