3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid

C27H33N7O4 — CID 21193985

About 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid

3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid (PubChem CID 21193985) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid
• PubChem CID: 21193985
• Molecular Formula: C27H33N7O4
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.26
• IUPAC Name: 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CNC(=O)CC(=O)O)C(=O)N4CCCC4)ccc3n2C)cc1
• InChI: InChI=1S/C27H33N7O4/c1-27(16-31-23(35)14-24(36)37,26(38)34-11-3-4-12-34)18-7-10-21-20(13-18)32-22(33(21)2)15-30-19-8-5-17(6-9-19)25(28)29/h5-10,13,30H,3-4,11-12,14-16H2,1-2H3,(H3,28,29)(H,31,35)(H,36,37)
• InChIKey: QZDCAKUTHVFBNZ-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 166.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid (CID 21193985) is 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CNC(=O)CC(=O)O)C(=O)N4CCCC4)ccc3n2C)cc1.

What is the InChIKey of 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid?

The InChIKey is QZDCAKUTHVFBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-27(16-31-23(35)14-24(36)37,26(38)34-11-3-4-12-34)18-7-10-21-20(13-18)32-22(33(21)2)15-30-19-8-5-17(6-9-19)25(28)29/h5-10,13,30H,3-4,11-12,14-16H2,1-2H3,(H3,28,29)(H,31,35)(H,36,37).

What are the key properties of 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid?

3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid has a molecular weight of 519.61 g/mol, XLogP of 1.94, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 21193985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).