3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid

C26H25FN6O4 — CID 70095834

About 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid

3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid (PubChem CID 70095834) has the molecular formula C26H25FN6O4 and a molecular weight of 504.52 g/mol. Its IUPAC name is 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid
• PubChem CID: 70095834
• Molecular Formula: C26H25FN6O4
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.19
• IUPAC Name: 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)O)c4ccc(F)cc4)ccc3[nH]2)cc1
• InChI: InChI=1S/C26H25FN6O4/c1-15-21(37-26(36)33(13-12-23(34)35)19-8-4-17(27)5-9-19)11-10-20-24(15)32-22(31-20)14-30-18-6-2-16(3-7-18)25(28)29/h2-11,30H,12-14H2,1H3,(H3,28,29)(H,31,32)(H,34,35)
• InChIKey: RLYRGNVTUTXZBS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 157.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid?

The IUPAC name of 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid (CID 70095834) is 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid.

What is the SMILES notation for 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid?

The canonical SMILES for 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)O)c4ccc(F)cc4)ccc3[nH]2)cc1.

What is the InChIKey of 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid?

The InChIKey is RLYRGNVTUTXZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O4/c1-15-21(37-26(36)33(13-12-23(34)35)19-8-4-17(27)5-9-19)11-10-20-24(15)32-22(31-20)14-30-18-6-2-16(3-7-18)25(28)29/h2-11,30H,12-14H2,1H3,(H3,28,29)(H,31,32)(H,34,35).

What are the key properties of 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid?

3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid has a molecular weight of 504.52 g/mol, XLogP of 4.39, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid is sourced from PubChem (CID 70095834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).