2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide

C46H74N8O14 — CID 171058691

About 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide

2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide (PubChem CID 171058691) has the molecular formula C46H74N8O14 and a molecular weight of 963.14 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide
• PubChem CID: 171058691
• Molecular Formula: C46H74N8O14
• Molecular Weight: 963.14 g/mol
• Exact Mass: 962.53
• IUPAC Name: 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide
• SMILES: C=c1ccc(=C)n1CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NCCON(CCC)C(=O)C1=Cc2ccncc2N=C(N)C1
• InChI: InChI=1S/C46H74N8O14/c1-4-12-54(45(56)41-34-40-7-8-48-36-42(40)52-43(47)35-41)68-15-11-51-46(57)50-10-14-59-17-19-61-21-23-63-25-27-65-29-31-67-33-32-66-30-28-64-26-24-62-22-20-60-18-16-58-13-9-49-44(55)37-53-38(2)5-6-39(53)3/h5-8,34,36H,2-4,9-33,35,37H2,1H3,(H2,47,52)(H,49,55)(H2,50,51,57)
• InChIKey: YGIUGTVKLVNFKS-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 248.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.14
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide?

The IUPAC name of 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide (CID 171058691) is 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide.

What is the SMILES notation for 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide?

The canonical SMILES for 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide is C=c1ccc(=C)n1CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NCCON(CCC)C(=O)C1=Cc2ccncc2N=C(N)C1.

What is the InChIKey of 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide?

The InChIKey is YGIUGTVKLVNFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N8O14/c1-4-12-54(45(56)41-34-40-7-8-48-36-42(40)52-43(47)35-41)68-15-11-51-46(57)50-10-14-59-17-19-61-21-23-63-25-27-65-29-31-67-33-32-66-30-28-64-26-24-62-22-20-60-18-16-58-13-9-49-44(55)37-53-38(2)5-6-39(53)3/h5-8,34,36H,2-4,9-33,35,37H2,1H3,(H2,47,52)(H,49,55)(H2,50,51,57).

What are the key properties of 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide?

2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide has a molecular weight of 963.14 g/mol, XLogP of -0.07, 42 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dimethylidenepyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]-N-propyl-3H-pyrido[3,4-b]azepine-4-carboxamide is sourced from PubChem (CID 171058691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).