4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid

C27H35N7O3 — CID 21193937

About 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid

4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid (PubChem CID 21193937) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid
• PubChem CID: 21193937
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(NCCCC(=O)O)C(=O)N4CCCC4)ccc3n2C)cc1
• InChI: InChI=1S/C27H35N7O3/c1-27(31-13-5-6-24(35)36,26(37)34-14-3-4-15-34)19-9-12-22-21(16-19)32-23(33(22)2)17-30-20-10-7-18(8-11-20)25(28)29/h7-12,16,30-31H,3-6,13-15,17H2,1-2H3,(H3,28,29)(H,35,36)
• InChIKey: HIKUJYYHGUPHRK-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 149.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid?

The IUPAC name of 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid (CID 21193937) is 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid.

What is the SMILES notation for 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid?

The canonical SMILES for 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(NCCCC(=O)O)C(=O)N4CCCC4)ccc3n2C)cc1.

What is the InChIKey of 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid?

The InChIKey is HIKUJYYHGUPHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-27(31-13-5-6-24(35)36,26(37)34-14-3-4-15-34)19-9-12-22-21(16-19)32-23(33(22)2)17-30-20-10-7-18(8-11-20)25(28)29/h7-12,16,30-31H,3-6,13-15,17H2,1-2H3,(H3,28,29)(H,35,36).

What are the key properties of 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid?

4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid has a molecular weight of 505.62 g/mol, XLogP of 2.76, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 21193937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).