5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide

C47H74N6O16S — CID 178176548

About 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide

5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide (PubChem CID 178176548) has the molecular formula C47H74N6O16S and a molecular weight of 1011.20 g/mol. Its IUPAC name is 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
• PubChem CID: 178176548
• Molecular Formula: C47H74N6O16S
• Molecular Weight: 1011.20 g/mol
• Exact Mass: 1010.49
• IUPAC Name: 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide
• SMILES: CCCN(OCC)C(=O)C1=Cc2sc(CC3CN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)C3)cc2N=C(N)C1
• InChI: InChI=1S/C47H74N6O16S/c1-3-9-53(69-4-2)47(58)38-31-41-40(50-42(48)32-38)33-39(70-41)30-37-34-51(35-37)44(55)7-10-59-12-14-61-16-18-63-20-22-65-24-26-67-28-29-68-27-25-66-23-21-64-19-17-62-15-13-60-11-8-49-43(54)36-52-45(56)5-6-46(52)57/h5-6,31,33,37H,3-4,7-30,32,34-36H2,1-2H3,(H2,48,50)(H,49,54)
• InChIKey: BDINWULCCDPBKY-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 247.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.20
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
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-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

The IUPAC name of 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide (CID 178176548) is 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide.

What is the SMILES notation for 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

The canonical SMILES for 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide is CCCN(OCC)C(=O)C1=Cc2sc(CC3CN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CN4C(=O)C=CC4=O)C3)cc2N=C(N)C1.

What is the InChIKey of 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

The InChIKey is BDINWULCCDPBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N6O16S/c1-3-9-53(69-4-2)47(58)38-31-41-40(50-42(48)32-38)33-39(70-41)30-37-34-51(35-37)44(55)7-10-59-12-14-61-16-18-63-20-22-65-24-26-67-28-29-68-27-25-66-23-21-64-19-17-62-15-13-60-11-8-49-43(54)36-52-45(56)5-6-46(52)57/h5-6,31,33,37H,3-4,7-30,32,34-36H2,1-2H3,(H2,48,50)(H,49,54).

What are the key properties of 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide?

5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide has a molecular weight of 1011.20 g/mol, XLogP of 1.31, 42 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[1-[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]propanoyl]azetidin-3-yl]methyl]-N-ethoxy-N-propyl-6H-thieno[3,2-b]azepine-7-carboxamide is sourced from PubChem (CID 178176548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).