6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid

C32H39N5O10S — CID 175985712

About 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid

6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 175985712) has the molecular formula C32H39N5O10S and a molecular weight of 685.76 g/mol. Its IUPAC name is 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid
• PubChem CID: 175985712
• Molecular Formula: C32H39N5O10S
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.24
• IUPAC Name: 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOc1cccc(Oc2ccc(C(=O)O)c(N3C(=O)CCC3=O)n2)c1
• InChI: InChI=1S/C32H39N5O10S/c38-25(7-2-1-6-24-29-23(19-48-24)34-32(43)36-29)33-12-13-44-14-15-45-16-17-46-20-4-3-5-21(18-20)47-26-9-8-22(31(41)42)30(35-26)37-27(39)10-11-28(37)40/h3-5,8-9,18,23-24,29H,1-2,6-7,10-17,19H2,(H,33,38)(H,41,42)(H2,34,36,43)/t23-,24-,29-/m0/s1
• InChIKey: OEGMAGXIHXMAQY-MOMDTQCHSA-N
• XLogP: 2.48
• TPSA: 194.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid (CID 175985712) is 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOc1cccc(Oc2ccc(C(=O)O)c(N3C(=O)CCC3=O)n2)c1.

What is the InChIKey of 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid?

The InChIKey is OEGMAGXIHXMAQY-MOMDTQCHSA-N. The full InChI is InChI=1S/C32H39N5O10S/c38-25(7-2-1-6-24-29-23(19-48-24)34-32(43)36-29)33-12-13-44-14-15-45-16-17-46-20-4-3-5-21(18-20)47-26-9-8-22(31(41)42)30(35-26)37-27(39)10-11-28(37)40/h3-5,8-9,18,23-24,29H,1-2,6-7,10-17,19H2,(H,33,38)(H,41,42)(H2,34,36,43)/t23-,24-,29-/m0/s1.

What are the key properties of 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid?

6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 685.76 g/mol, XLogP of 2.48, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]phenoxy]-2-(2,5-dioxopyrrolidin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 175985712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).