5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide

C30H36FN5O7 — CID 131998633

About 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide

5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide (PubChem CID 131998633) has the molecular formula C30H36FN5O7 and a molecular weight of 597.64 g/mol. Its IUPAC name is 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 131998633
• Molecular Formula: C30H36FN5O7
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide
• SMILES: [N-]=[N+]=NCCCCC(=O)NCCOCCOc1ccc(C2OCC(CCCCN3C(=O)c4ccccc4C3=O)O2)cc1F
• InChI: InChI=1S/C30H36FN5O7/c31-25-19-21(11-12-26(25)41-18-17-40-16-14-33-27(37)10-3-5-13-34-35-32)30-42-20-22(43-30)7-4-6-15-36-28(38)23-8-1-2-9-24(23)29(36)39/h1-2,8-9,11-12,19,22,30H,3-7,10,13-18,20H2,(H,33,37)
• InChIKey: UXTMAVXYGPNJOD-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 152.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide (CID 131998633) is 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide is [N-]=[N+]=NCCCCC(=O)NCCOCCOc1ccc(C2OCC(CCCCN3C(=O)c4ccccc4C3=O)O2)cc1F.

What is the InChIKey of 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide?

The InChIKey is UXTMAVXYGPNJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O7/c31-25-19-21(11-12-26(25)41-18-17-40-16-14-33-27(37)10-3-5-13-34-35-32)30-42-20-22(43-30)7-4-6-15-36-28(38)23-8-1-2-9-24(23)29(36)39/h1-2,8-9,11-12,19,22,30H,3-7,10,13-18,20H2,(H,33,37).

What are the key properties of 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide?

5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide has a molecular weight of 597.64 g/mol, XLogP of 4.70, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 131998633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).