3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride

C27H28ClN5O4 — CID 70093388

About 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride

3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride (PubChem CID 70093388) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride
• PubChem CID: 70093388
• Molecular Formula: C27H28ClN5O4
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.18
• IUPAC Name: 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(CCc2nc3c(C)c(OC(=O)N(CCC(=O)O)c4ccccc4)ccc3[nH]2)cc1
• InChI: InChI=1S/C27H27N5O4.ClH/c1-17-22(36-27(35)32(16-15-24(33)34)20-5-3-2-4-6-20)13-12-21-25(17)31-23(30-21)14-9-18-7-10-19(11-8-18)26(28)29;/h2-8,10-13H,9,14-16H2,1H3,(H3,28,29)(H,30,31)(H,33,34);1H
• InChIKey: DKGQSRRFNNLBCE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 145.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride?

The IUPAC name of 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride (CID 70093388) is 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride?

The canonical SMILES for 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCc2nc3c(C)c(OC(=O)N(CCC(=O)O)c4ccccc4)ccc3[nH]2)cc1.

What is the InChIKey of 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride?

The InChIKey is DKGQSRRFNNLBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4.ClH/c1-17-22(36-27(35)32(16-15-24(33)34)20-5-3-2-4-6-20)13-12-21-25(17)31-23(30-21)14-9-18-7-10-19(11-8-18)26(28)29;/h2-8,10-13H,9,14-16H2,1H3,(H3,28,29)(H,30,31)(H,33,34);1H.

What are the key properties of 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride?

3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride has a molecular weight of 522.01 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride is sourced from PubChem (CID 70093388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).