5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid

C29H49N7O2 — CID 140545696

About 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid

5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid (PubChem CID 140545696) has the molecular formula C29H49N7O2 and a molecular weight of 527.76 g/mol. Its IUPAC name is 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid
• PubChem CID: 140545696
• Molecular Formula: C29H49N7O2
• Molecular Weight: 527.76 g/mol
• Exact Mass: 527.39
• IUPAC Name: 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid
• SMILES: CCC(CC)N1CCC2(CCN(CCCn3ccnc3CC(NCCCCC(=O)O)c3ncc[nH]3)C2)CC1
• InChI: InChI=1S/C29H49N7O2/c1-3-24(4-2)35-19-10-29(11-20-35)9-18-34(23-29)16-7-17-36-21-15-31-26(36)22-25(28-32-13-14-33-28)30-12-6-5-8-27(37)38/h13-15,21,24-25,30H,3-12,16-20,22-23H2,1-2H3,(H,32,33)(H,37,38)
• InChIKey: BBFDSRYOJZPPQP-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 102.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.76
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid?

The IUPAC name of 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid (CID 140545696) is 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid.

What is the SMILES notation for 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid?

The canonical SMILES for 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid is CCC(CC)N1CCC2(CCN(CCCn3ccnc3CC(NCCCCC(=O)O)c3ncc[nH]3)C2)CC1.

What is the InChIKey of 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid?

The InChIKey is BBFDSRYOJZPPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N7O2/c1-3-24(4-2)35-19-10-29(11-20-35)9-18-34(23-29)16-7-17-36-21-15-31-26(36)22-25(28-32-13-14-33-28)30-12-6-5-8-27(37)38/h13-15,21,24-25,30H,3-12,16-20,22-23H2,1-2H3,(H,32,33)(H,37,38).

What are the key properties of 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid?

5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid has a molecular weight of 527.76 g/mol, XLogP of 4.10, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 140545696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).