2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid

C22H38N4O9S — CID 51341061

About 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 51341061) has the molecular formula C22H38N4O9S and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
• PubChem CID: 51341061
• Molecular Formula: C22H38N4O9S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
• SMILES: O=C(O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C22H38N4O9S/c27-18(4-2-1-3-17-21-16(15-36-17)25-22(31)26-21)23-5-7-32-9-11-34-13-19(28)24-6-8-33-10-12-35-14-20(29)30/h16-17,21H,1-15H2,(H,23,27)(H,24,28)(H,29,30)(H2,25,26,31)
• InChIKey: LBSMPUIBHSIUSI-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 173.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid (CID 51341061) is 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

The InChIKey is LBSMPUIBHSIUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O9S/c27-18(4-2-1-3-17-21-16(15-36-17)25-22(31)26-21)23-5-7-32-9-11-34-13-19(28)24-6-8-33-10-12-35-14-20(29)30/h16-17,21H,1-15H2,(H,23,27)(H,24,28)(H,29,30)(H2,25,26,31).

What are the key properties of 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 534.63 g/mol, XLogP of -0.90, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 51341061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).