ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride

C33H43Cl2N7O5S — CID 139905745

About ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride

ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride (PubChem CID 139905745) has the molecular formula C33H43Cl2N7O5S and a molecular weight of 720.72 g/mol. Its IUPAC name is ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride.

Molecular Properties

• Compound Name: ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride
• PubChem CID: 139905745
• Molecular Formula: C33H43Cl2N7O5S
• Molecular Weight: 720.72 g/mol
• Exact Mass: 719.24
• IUPAC Name: ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccccc4)ccc3n2C(CC(=O)OCC)C(N)=O)cc1
• InChI: InChI=1S/C33H41N7O5S.2ClH/c1-4-38(5-2)18-19-39(46(43,44)26-10-8-7-9-11-26)25-16-17-28-27(21-25)37-30(20-23-12-14-24(15-13-23)32(34)35)40(28)29(33(36)42)22-31(41)45-6-3;;/h7-17,21,29H,4-6,18-20,22H2,1-3H3,(H3,34,35)(H2,36,42);2*1H
• InChIKey: ICOSNBVLAGPAAC-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 177.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride?

The IUPAC name of ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride (CID 139905745) is ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride.

What is the SMILES notation for ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride?

The canonical SMILES for ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccccc4)ccc3n2C(CC(=O)OCC)C(N)=O)cc1.

What is the InChIKey of ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride?

The InChIKey is ICOSNBVLAGPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O5S.2ClH/c1-4-38(5-2)18-19-39(46(43,44)26-10-8-7-9-11-26)25-16-17-28-27(21-25)37-30(20-23-12-14-24(15-13-23)32(34)35)40(28)29(33(36)42)22-31(41)45-6-3;;/h7-17,21,29H,4-6,18-20,22H2,1-3H3,(H3,34,35)(H2,36,42);2*1H.

What are the key properties of ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride?

ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride has a molecular weight of 720.72 g/mol, XLogP of 4.27, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride is sourced from PubChem (CID 139905745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).