2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid

C25H29FN4O3 — CID 160791532

About 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid

2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid (PubChem CID 160791532) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
• PubChem CID: 160791532
• Molecular Formula: C25H29FN4O3
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.22
• IUPAC Name: 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
• SMILES: [H]/N=C(\CF)CCCC[C@H](NC(=O)c1ccccc1C(=O)O)c1nc2ccccc2n1C(C)C
• InChI: InChI=1S/C25H29FN4O3/c1-16(2)30-22-14-8-7-12-20(22)28-23(30)21(13-6-3-9-17(27)15-26)29-24(31)18-10-4-5-11-19(18)25(32)33/h4-5,7-8,10-12,14,16,21,27H,3,6,9,13,15H2,1-2H3,(H,29,31)(H,32,33)/b27-17-/t21-/m0/s1
• InChIKey: SBWRTXYEZOBEMN-RIRGPFDCSA-N
• XLogP: 5.34
• TPSA: 108.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid (CID 160791532) is 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid is [H]/N=C(\CF)CCCC[C@H](NC(=O)c1ccccc1C(=O)O)c1nc2ccccc2n1C(C)C.

What is the InChIKey of 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid?

The InChIKey is SBWRTXYEZOBEMN-RIRGPFDCSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-16(2)30-22-14-8-7-12-20(22)28-23(30)21(13-6-3-9-17(27)15-26)29-24(31)18-10-4-5-11-19(18)25(32)33/h4-5,7-8,10-12,14,16,21,27H,3,6,9,13,15H2,1-2H3,(H,29,31)(H,32,33)/b27-17-/t21-/m0/s1.

What are the key properties of 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid?

2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid has a molecular weight of 452.53 g/mol, XLogP of 5.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid is sourced from PubChem (CID 160791532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).