6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid

C39H54FN7O7 — CID 167192373

About 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid

6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid (PubChem CID 167192373) has the molecular formula C39H54FN7O7 and a molecular weight of 751.90 g/mol. Its IUPAC name is 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid
• PubChem CID: 167192373
• Molecular Formula: C39H54FN7O7
• Molecular Weight: 751.90 g/mol
• Exact Mass: 751.41
• IUPAC Name: 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid
• SMILES: [H]/N=C(/CNc1cccc(C(=O)N[C@@H](C)c2cc(OCCCCCCOCCOCCOCCCCCC(=O)O)ccc2F)c1)N(C)/C(=N/[H])c1ccncn1
• InChI: InChI=1S/C39H54FN7O7/c1-29(46-39(50)30-11-10-12-31(25-30)44-27-36(41)47(2)38(42)35-16-17-43-28-45-35)33-26-32(14-15-34(33)40)54-20-9-4-3-7-18-51-21-23-53-24-22-52-19-8-5-6-13-37(48)49/h10-12,14-17,25-26,28-29,41-42,44H,3-9,13,18-24,27H2,1-2H3,(H,46,50)(H,48,49)/b41-36-,42-38+/t29-/m0/s1
• InChIKey: JXSLZGSVGDJZSZ-SJZWQRDWSA-N
• XLogP: 6.09
• TPSA: 192.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.90
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	5
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 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The IUPAC name of 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid (CID 167192373) is 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The canonical SMILES for 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid is [H]/N=C(/CNc1cccc(C(=O)N[C@@H](C)c2cc(OCCCCCCOCCOCCOCCCCCC(=O)O)ccc2F)c1)N(C)/C(=N/[H])c1ccncn1.

What is the InChIKey of 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The InChIKey is JXSLZGSVGDJZSZ-SJZWQRDWSA-N. The full InChI is InChI=1S/C39H54FN7O7/c1-29(46-39(50)30-11-10-12-31(25-30)44-27-36(41)47(2)38(42)35-16-17-43-28-45-35)33-26-32(14-15-34(33)40)54-20-9-4-3-7-18-51-21-23-53-24-22-52-19-8-5-6-13-37(48)49/h10-12,14-17,25-26,28-29,41-42,44H,3-9,13,18-24,27H2,1-2H3,(H,46,50)(H,48,49)/b41-36-,42-38+/t29-/m0/s1.

What are the key properties of 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid has a molecular weight of 751.90 g/mol, XLogP of 6.09, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[6-[4-fluoro-3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid is sourced from PubChem (CID 167192373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).