5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide

C48H78N6O16S — CID 178176488

About 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide

5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide (PubChem CID 178176488) has the molecular formula C48H78N6O16S and a molecular weight of 1027.24 g/mol. Its IUPAC name is 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
• PubChem CID: 178176488
• Molecular Formula: C48H78N6O16S
• Molecular Weight: 1027.24 g/mol
• Exact Mass: 1026.52
• IUPAC Name: 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
• SMILES: CCCN(OCC)C(=O)C1=Cc2sc(CCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN3C(=O)C=CC3=O)cc2N=C(N)C1
• InChI: InChI=1S/C48H78N6O16S/c1-3-14-54(70-4-2)48(59)39-35-42-41(52-43(49)36-39)37-40(71-42)8-6-5-7-12-50-44(55)11-15-60-17-19-62-21-23-64-25-27-66-29-31-68-33-34-69-32-30-67-28-26-65-24-22-63-20-18-61-16-13-51-45(56)38-53-46(57)9-10-47(53)58/h9-10,35,37H,3-8,11-34,36,38H2,1-2H3,(H2,49,52)(H,50,55)(H,51,56)
• InChIKey: NNNHQBLUAOZWRR-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 255.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.24
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

The IUPAC name of 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide (CID 178176488) is 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide.

What is the SMILES notation for 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

The canonical SMILES for 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide is CCCN(OCC)C(=O)C1=Cc2sc(CCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN3C(=O)C=CC3=O)cc2N=C(N)C1.

What is the InChIKey of 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

The InChIKey is NNNHQBLUAOZWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N6O16S/c1-3-14-54(70-4-2)48(59)39-35-42-41(52-43(49)36-39)37-40(71-42)8-6-5-7-12-50-44(55)11-15-60-17-19-62-21-23-64-25-27-66-29-31-68-33-34-69-32-30-67-28-26-65-24-22-63-20-18-61-16-13-51-45(56)38-53-46(57)9-10-47(53)58/h9-10,35,37H,3-8,11-34,36,38H2,1-2H3,(H2,49,52)(H,50,55)(H,51,56).

What are the key properties of 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide has a molecular weight of 1027.24 g/mol, XLogP of 2.14, 46 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide is sourced from PubChem (CID 178176488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).