2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid

C45H82N8O16S — CID 155267664

About 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid

2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid (PubChem CID 155267664) has the molecular formula C45H82N8O16S and a molecular weight of 1023.26 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid
• PubChem CID: 155267664
• Molecular Formula: C45H82N8O16S
• Molecular Weight: 1023.26 g/mol
• Exact Mass: 1022.56
• IUPAC Name: 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid
• SMILES: CC(C)(C)N(CCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCn1cc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)C(=O)O
• InChI: InChI=1S/C45H82N8O16S/c1-45(2,3)53(44(57)58)11-15-62-19-23-66-27-31-68-29-25-64-21-17-60-13-9-46-41(55)8-12-59-16-20-63-24-28-67-32-33-69-30-26-65-22-18-61-14-10-52-35-37(50-51-52)34-47-40(54)7-5-4-6-39-42-38(36-70-39)48-43(56)49-42/h35,38-39,42H,4-34,36H2,1-3H3,(H,46,55)(H,47,54)(H,57,58)(H2,48,49,56)/t38-,39-,42-/m0/s1
• InChIKey: HUNVRTOFPDUPBU-QVJBFNAFSA-N
• XLogP: 1.09
• TPSA: 272.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.26
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid?

The IUPAC name of 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid (CID 155267664) is 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid is CC(C)(C)N(CCOCCOCCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCn1cc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)C(=O)O.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid?

The InChIKey is HUNVRTOFPDUPBU-QVJBFNAFSA-N. The full InChI is InChI=1S/C45H82N8O16S/c1-45(2,3)53(44(57)58)11-15-62-19-23-66-27-31-68-29-25-64-21-17-60-13-9-46-41(55)8-12-59-16-20-63-24-28-67-32-33-69-30-26-65-22-18-61-14-10-52-35-37(50-51-52)34-47-40(54)7-5-4-6-39-42-38(36-70-39)48-43(56)49-42/h35,38-39,42H,4-34,36H2,1-3H3,(H,46,55)(H,47,54)(H,57,58)(H2,48,49,56)/t38-,39-,42-/m0/s1.

What are the key properties of 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid?

2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid has a molecular weight of 1023.26 g/mol, XLogP of 1.09, 46 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 155267664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).