3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid

C32H47N7O2 — CID 140545704

About 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid

3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 140545704) has the molecular formula C32H47N7O2 and a molecular weight of 561.78 g/mol. Its IUPAC name is 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 140545704
• Molecular Formula: C32H47N7O2
• Molecular Weight: 561.78 g/mol
• Exact Mass: 561.38
• IUPAC Name: 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid
• SMILES: CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CCNCc1nccn1Cc1cccc(C(=O)O)c1)C2
• InChI: InChI=1S/C32H47N7O2/c1-26(2)23-36-16-8-32(9-17-36)10-18-37(25-32)14-4-15-38-19-12-34-29(38)7-11-33-22-30-35-13-20-39(30)24-27-5-3-6-28(21-27)31(40)41/h3,5-6,12-13,19-21,26,33H,4,7-11,14-18,22-25H2,1-2H3,(H,40,41)
• InChIKey: ZSQVGWJHIXPUQF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.78
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid (CID 140545704) is 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid is CC(C)CN1CCC2(CC1)CCN(CCCn1ccnc1CCNCc1nccn1Cc1cccc(C(=O)O)c1)C2.

What is the InChIKey of 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid?

The InChIKey is ZSQVGWJHIXPUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N7O2/c1-26(2)23-36-16-8-32(9-17-36)10-18-37(25-32)14-4-15-38-19-12-34-29(38)7-11-33-22-30-35-13-20-39(30)24-27-5-3-6-28(21-27)31(40)41/h3,5-6,12-13,19-21,26,33H,4,7-11,14-18,22-25H2,1-2H3,(H,40,41).

What are the key properties of 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid?

3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 561.78 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[1-[3-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl]imidazol-2-yl]ethylamino]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 140545704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).