S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate

C28H36N2O9S2 — CID 158165521

About S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate

S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate (PubChem CID 158165521) has the molecular formula C28H36N2O9S2 and a molecular weight of 608.74 g/mol. Its IUPAC name is S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate.

Molecular Properties

• Compound Name: S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate
• PubChem CID: 158165521
• Molecular Formula: C28H36N2O9S2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.19
• IUPAC Name: S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate
• SMILES: O=C(CCCN1C(=O)C=CC1=O)CSC(=O)CCCCOCCCCC(=O)SCC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C28H36N2O9S2/c31-21(7-5-15-29-23(33)11-12-24(29)34)19-40-27(37)9-1-3-17-39-18-4-2-10-28(38)41-20-22(32)8-6-16-30-25(35)13-14-26(30)36/h11-14H,1-10,15-20H2
• InChIKey: FWUGWXUHJLPXIW-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 152.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate?

The IUPAC name of S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate (CID 158165521) is S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate.

What is the SMILES notation for S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate?

The canonical SMILES for S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate is O=C(CCCN1C(=O)C=CC1=O)CSC(=O)CCCCOCCCCC(=O)SCC(=O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate?

The InChIKey is FWUGWXUHJLPXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O9S2/c31-21(7-5-15-29-23(33)11-12-24(29)34)19-40-27(37)9-1-3-17-39-18-4-2-10-28(38)41-20-22(32)8-6-16-30-25(35)13-14-26(30)36/h11-14H,1-10,15-20H2.

What are the key properties of S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate?

S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate has a molecular weight of 608.74 g/mol, XLogP of 2.41, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl] 5-[5-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]sulfanyl-5-oxopentoxy]pentanethioate is sourced from PubChem (CID 158165521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).