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

C28H37Cl2N7O4 — CID 70084341

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

3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-2-methyl-3-oxopropanoic acid;dihydrochloride (PubChem CID 70084341) has the molecular formula C28H37Cl2N7O4 and a molecular weight of 606.56 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]-2-methyl-3-oxopropanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-2-methyl-3-oxopropanoic acid;dihydrochloride
• PubChem CID: 70084341
• Molecular Formula: C28H37Cl2N7O4
• Molecular Weight: 606.56 g/mol
• Exact Mass: 605.23
• IUPAC Name: 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-2-methyl-3-oxopropanoic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(C)(CNC(=O)C(C)C(=O)O)C(=O)N4CCCC4)ccc3n2C)cc1
• InChI: InChI=1S/C28H35N7O4.2ClH/c1-17(26(37)38)25(36)32-16-28(2,27(39)35-12-4-5-13-35)19-8-11-22-21(14-19)33-23(34(22)3)15-31-20-9-6-18(7-10-20)24(29)30;;/h6-11,14,17,31H,4-5,12-13,15-16H2,1-3H3,(H3,29,30)(H,32,36)(H,37,38);2*1H
• InChIKey: UJAJZHIDAWDONP-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 166.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.56
LogP ≤ 5	3.03
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]-2-methyl-3-oxopropanoic acid;dihydrochloride?

The IUPAC name of 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-2-methyl-3-oxopropanoic acid;dihydrochloride (CID 70084341) is 3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-2-methyl-3-oxopropanoic acid;dihydrochloride.

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]-2-methyl-3-oxopropanoic acid;dihydrochloride?

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

The InChIKey is UJAJZHIDAWDONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4.2ClH/c1-17(26(37)38)25(36)32-16-28(2,27(39)35-12-4-5-13-35)19-8-11-22-21(14-19)33-23(34(22)3)15-31-20-9-6-18(7-10-20)24(29)30;;/h6-11,14,17,31H,4-5,12-13,15-16H2,1-3H3,(H3,29,30)(H,32,36)(H,37,38);2*1H.

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]-2-methyl-3-oxopropanoic acid;dihydrochloride?

3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-2-methyl-3-oxopropanoic acid;dihydrochloride has a molecular weight of 606.56 g/mol, XLogP of 3.03, 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]-2-methyl-3-oxopropanoic acid;dihydrochloride is sourced from PubChem (CID 70084341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).