ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate

C33H34N8O6S — CID 23302851

About ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate

ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate (PubChem CID 23302851) has the molecular formula C33H34N8O6S and a molecular weight of 670.75 g/mol. Its IUPAC name is ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate
• PubChem CID: 23302851
• Molecular Formula: C33H34N8O6S
• Molecular Weight: 670.75 g/mol
• Exact Mass: 670.23
• IUPAC Name: ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate
• SMILES: [H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)NC(CC(N)=O)C(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
• InChI: InChI=1S/C33H34N8O6S/c1-3-47-33(44)25(18-28(34)42)39-30(43)19-41(48(45,46)27-8-4-6-21-7-5-15-37-31(21)27)23-13-14-26-24(17-23)38-29(40(26)2)16-20-9-11-22(12-10-20)32(35)36/h4-15,17,25H,3,16,18-19H2,1-2H3,(H2,34,42)(H3,35,36)(H,39,43)
• InChIKey: LDHSEXLBUFMXKH-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 216.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.75
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate (CID 23302851) is ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate is [H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)NC(CC(N)=O)C(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1.

What is the InChIKey of ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate?

The InChIKey is LDHSEXLBUFMXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O6S/c1-3-47-33(44)25(18-28(34)42)39-30(43)19-41(48(45,46)27-8-4-6-21-7-5-15-37-31(21)27)23-13-14-26-24(17-23)38-29(40(26)2)16-20-9-11-22(12-10-20)32(35)36/h4-15,17,25H,3,16,18-19H2,1-2H3,(H2,34,42)(H3,35,36)(H,39,43).

What are the key properties of ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate?

ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate has a molecular weight of 670.75 g/mol, XLogP of 2.11, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate is sourced from PubChem (CID 23302851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).