N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide

C50H84N8O6 — CID 176954150

About N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide

N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide (PubChem CID 176954150) has the molecular formula C50H84N8O6 and a molecular weight of 893.27 g/mol. Its IUPAC name is N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide.

Molecular Properties

• Compound Name: N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide
• PubChem CID: 176954150
• Molecular Formula: C50H84N8O6
• Molecular Weight: 893.27 g/mol
• Exact Mass: 892.65
• IUPAC Name: N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide
• SMILES: [H]/N=C(/C1CC2(CCN(C(=O)CCCN3CCC4(CC3)CN(C(=O)CCOCCOCCOCCOCC)C4)CC2)C1)N(/C(C)=N/[H])C(C)CC1CCC(C)N1CCC(N)c1ccccc1
• InChI: InChI=1S/C50H84N8O6/c1-5-61-28-29-63-32-33-64-31-30-62-27-16-47(60)56-37-50(38-56)17-23-54(24-18-50)21-9-12-46(59)55-25-19-49(20-26-55)35-43(36-49)48(53)58(41(4)51)40(3)34-44-14-13-39(2)57(44)22-15-45(52)42-10-7-6-8-11-42/h6-8,10-11,39-40,43-45,51,53H,5,9,12-38,52H2,1-4H3/b51-41+,53-48-
• InChIKey: VRBWGTJFHBYZNS-XQOKZVCFSA-N
• XLogP: 6.18
• TPSA: 160.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.27
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide?

The IUPAC name of N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide (CID 176954150) is N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide.

What is the SMILES notation for N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide?

The canonical SMILES for N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide is [H]/N=C(/C1CC2(CCN(C(=O)CCCN3CCC4(CC3)CN(C(=O)CCOCCOCCOCCOCC)C4)CC2)C1)N(/C(C)=N/[H])C(C)CC1CCC(C)N1CCC(N)c1ccccc1.

What is the InChIKey of N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide?

The InChIKey is VRBWGTJFHBYZNS-XQOKZVCFSA-N. The full InChI is InChI=1S/C50H84N8O6/c1-5-61-28-29-63-32-33-64-31-30-62-27-16-47(60)56-37-50(38-56)17-23-54(24-18-50)21-9-12-46(59)55-25-19-49(20-26-55)35-43(36-49)48(53)58(41(4)51)40(3)34-44-14-13-39(2)57(44)22-15-45(52)42-10-7-6-8-11-42/h6-8,10-11,39-40,43-45,51,53H,5,9,12-38,52H2,1-4H3/b51-41+,53-48-.

What are the key properties of N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide?

N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide has a molecular weight of 893.27 g/mol, XLogP of 6.18, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(3-amino-3-phenylpropyl)-5-methylpyrrolidin-2-yl]propan-2-yl]-N-ethanimidoyl-7-[4-[2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]butanoyl]-7-azaspiro[3.5]nonane-2-carboximidamide is sourced from PubChem (CID 176954150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).