(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate

C21H31N3O6S3 — CID 135193646

About (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate

(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate (PubChem CID 135193646) has the molecular formula C21H31N3O6S3 and a molecular weight of 517.70 g/mol. Its IUPAC name is (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate.

Molecular Properties

• Compound Name: (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate
• PubChem CID: 135193646
• Molecular Formula: C21H31N3O6S3
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.14
• IUPAC Name: (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate
• SMILES: CC1CC(=O)N(OC(=O)CCSSCCNC(=O)CCCCC2SCC3CC(=O)NC32)C1=O
• InChI: InChI=1S/C21H31N3O6S3/c1-13-10-18(27)24(21(13)29)30-19(28)6-8-32-33-9-7-22-16(25)5-3-2-4-15-20-14(12-31-15)11-17(26)23-20/h13-15,20H,2-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: WSAGONMVLIFQLD-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate?

The IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate (CID 135193646) is (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate.

What is the SMILES notation for (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate?

The canonical SMILES for (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate is CC1CC(=O)N(OC(=O)CCSSCCNC(=O)CCCCC2SCC3CC(=O)NC32)C1=O.

What is the InChIKey of (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate?

The InChIKey is WSAGONMVLIFQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S3/c1-13-10-18(27)24(21(13)29)30-19(28)6-8-32-33-9-7-22-16(25)5-3-2-4-15-20-14(12-31-15)11-17(26)23-20/h13-15,20H,2-12H2,1H3,(H,22,25)(H,23,26).

What are the key properties of (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate?

(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate has a molecular weight of 517.70 g/mol, XLogP of 1.91, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-2,5-dioxopyrrolidin-1-yl) 3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]ethyldisulfanyl]propanoate is sourced from PubChem (CID 135193646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).