ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate

C47H60N6O7S — CID 139912409

About ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate

ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 139912409) has the molecular formula C47H60N6O7S and a molecular weight of 853.10 g/mol. Its IUPAC name is ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
• PubChem CID: 139912409
• Molecular Formula: C47H60N6O7S
• Molecular Weight: 853.10 g/mol
• Exact Mass: 852.42
• IUPAC Name: ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
• SMILES: [H]/N=C(\NC(=O)OCCCCCCCCCCCCCCCC)c1ccc(Cc2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1
• InChI: InChI=1S/C47H60N6O7S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-31-60-47(56)51-45(48)37-26-24-35(25-27-37)32-40-46(55)52(3)41-29-28-38(33-39(41)50-40)53(34-43(54)59-5-2)61(57,58)42-23-19-21-36-22-20-30-49-44(36)42/h19-30,33H,4-18,31-32,34H2,1-3H3,(H2,48,51,56)
• InChIKey: JOPSFLVTRICFPI-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 173.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.10
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?

The IUPAC name of ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate (CID 139912409) is ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate is [H]/N=C(\NC(=O)OCCCCCCCCCCCCCCCC)c1ccc(Cc2nc3cc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1.

What is the InChIKey of ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?

The InChIKey is JOPSFLVTRICFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N6O7S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-31-60-47(56)51-45(48)37-26-24-35(25-27-37)32-40-46(55)52(3)41-29-28-38(33-39(41)50-40)53(34-43(54)59-5-2)61(57,58)42-23-19-21-36-22-20-30-49-44(36)42/h19-30,33H,4-18,31-32,34H2,1-3H3,(H2,48,51,56).

What are the key properties of ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?

ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 853.10 g/mol, XLogP of 9.36, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 139912409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).