2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride

C32H39Cl2N7O5S — CID 70286828

About 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride

2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride (PubChem CID 70286828) has the molecular formula C32H39Cl2N7O5S and a molecular weight of 704.68 g/mol. Its IUPAC name is 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride
• PubChem CID: 70286828
• Molecular Formula: C32H39Cl2N7O5S
• Molecular Weight: 704.68 g/mol
• Exact Mass: 703.21
• IUPAC Name: 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC4CCCCN4C)S(=O)(=O)c4ccccc4)ccc3n2CC(=O)NCC(=O)O)cc1
• InChI: InChI=1S/C32H37N7O5S.2ClH/c1-37-16-6-5-7-25(37)20-39(45(43,44)26-8-3-2-4-9-26)24-14-15-28-27(18-24)36-29(38(28)21-30(40)35-19-31(41)42)17-22-10-12-23(13-11-22)32(33)34;;/h2-4,8-15,18,25H,5-7,16-17,19-21H2,1H3,(H3,33,34)(H,35,40)(H,41,42);2*1H
• InChIKey: LISCZKXHUUYQNI-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 174.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.68
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride?

The IUPAC name of 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride (CID 70286828) is 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride?

The canonical SMILES for 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC4CCCCN4C)S(=O)(=O)c4ccccc4)ccc3n2CC(=O)NCC(=O)O)cc1.

What is the InChIKey of 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride?

The InChIKey is LISCZKXHUUYQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O5S.2ClH/c1-37-16-6-5-7-25(37)20-39(45(43,44)26-8-3-2-4-9-26)24-14-15-28-27(18-24)36-29(38(28)21-30(40)35-19-31(41)42)17-22-10-12-23(13-11-22)32(33)34;;/h2-4,8-15,18,25H,5-7,16-17,19-21H2,1H3,(H3,33,34)(H,35,40)(H,41,42);2*1H.

What are the key properties of 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride?

2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride has a molecular weight of 704.68 g/mol, XLogP of 3.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[benzenesulfonyl-[(1-methylpiperidin-2-yl)methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetic acid;dihydrochloride is sourced from PubChem (CID 70286828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).