2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid

C28H37N7O4 — CID 21193783

About 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid

2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid (PubChem CID 21193783) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid
• PubChem CID: 21193783
• Molecular Formula: C28H37N7O4
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.29
• IUPAC Name: 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CNC(C(=O)O)C(=O)CC)C(=O)N(C)CC)ccc3n2C)cc1
• InChI: InChI=1S/C28H37N7O4/c1-6-22(36)24(26(37)38)32-16-28(3,27(39)34(4)7-2)18-10-13-21-20(14-18)33-23(35(21)5)15-31-19-11-8-17(9-12-19)25(29)30/h8-14,24,31-32H,6-7,15-16H2,1-5H3,(H3,29,30)(H,37,38)
• InChIKey: IMXCRWDZXWHVRE-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 166.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid?

The IUPAC name of 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid (CID 21193783) is 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid.

What is the SMILES notation for 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid?

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

What is the InChIKey of 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid?

The InChIKey is IMXCRWDZXWHVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-6-22(36)24(26(37)38)32-16-28(3,27(39)34(4)7-2)18-10-13-21-20(14-18)33-23(35(21)5)15-31-19-11-8-17(9-12-19)25(29)30/h8-14,24,31-32H,6-7,15-16H2,1-5H3,(H3,29,30)(H,37,38).

What are the key properties of 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid?

2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid has a molecular weight of 535.65 g/mol, XLogP of 2.23, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid is sourced from PubChem (CID 21193783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).