2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid

C31H37N7O5S — CID 70255548

About 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid

2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid (PubChem CID 70255548) has the molecular formula C31H37N7O5S and a molecular weight of 619.75 g/mol. Its IUPAC name is 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid
• PubChem CID: 70255548
• Molecular Formula: C31H37N7O5S
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.26
• IUPAC Name: 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4ccccc4CCN(CC)CC)ccc3n2CC(=O)NCC(=O)O)cc1
• InChI: InChI=1S/C31H37N7O5S/c1-3-37(4-2)16-15-22-7-5-6-8-27(22)44(42,43)36-24-13-14-26-25(18-24)35-28(38(26)20-29(39)34-19-30(40)41)17-21-9-11-23(12-10-21)31(32)33/h5-14,18,36H,3-4,15-17,19-20H2,1-2H3,(H3,32,33)(H,34,39)(H,40,41)
• InChIKey: JTKSMZNFOWGPCV-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 183.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
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-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid (CID 70255548) is 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid is [H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4ccccc4CCN(CC)CC)ccc3n2CC(=O)NCC(=O)O)cc1.

What is the InChIKey of 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid?

The InChIKey is JTKSMZNFOWGPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5S/c1-3-37(4-2)16-15-22-7-5-6-8-27(22)44(42,43)36-24-13-14-26-25(18-24)35-28(38(26)20-29(39)34-19-30(40)41)17-21-9-11-23(12-10-21)31(32)33/h5-14,18,36H,3-4,15-17,19-20H2,1-2H3,(H3,32,33)(H,34,39)(H,40,41).

What are the key properties of 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid?

2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid has a molecular weight of 619.75 g/mol, XLogP of 2.80, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 70255548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).