2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium

C38H52N5O9S4+ — CID 147495372

About 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium

2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium (PubChem CID 147495372) has the molecular formula C38H52N5O9S4+ and a molecular weight of 851.13 g/mol. Its IUPAC name is 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium.

Molecular Properties

• Compound Name: 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
• PubChem CID: 147495372
• Molecular Formula: C38H52N5O9S4+
• Molecular Weight: 851.13 g/mol
• Exact Mass: 850.26
• IUPAC Name: 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(NC(=O)OCC[S+](C)C)cc3NC(=O)NCCCCCC(=O)OCC)c2)c(SC)s1
• InChI: InChI=1S/C38H51N5O9S4/c1-9-50-31(44)16-11-10-12-17-40-35(45)42-28-22-26(41-36(46)51-18-19-55(7)8)20-24(2)32(28)25-14-13-15-27(21-25)56(48,49)30-23-29(54-34(30)53-6)33(39)43-37(47)52-38(3,4)5/h13-15,20-23H,9-12,16-19H2,1-8H3,(H4-,39,40,41,42,43,45,46,47)/p+1
• InChIKey: FGIMAZIGZLKOCP-UHFFFAOYSA-O
• XLogP: 7.80
• TPSA: 202.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.13
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium?

The IUPAC name of 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium (CID 147495372) is 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium.

What is the SMILES notation for 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium?

The canonical SMILES for 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium is [H]/N=C(\NC(=O)OC(C)(C)C)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(NC(=O)OCC[S+](C)C)cc3NC(=O)NCCCCCC(=O)OCC)c2)c(SC)s1.

What is the InChIKey of 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium?

The InChIKey is FGIMAZIGZLKOCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H51N5O9S4/c1-9-50-31(44)16-11-10-12-17-40-35(45)42-28-22-26(41-36(46)51-18-19-55(7)8)20-24(2)32(28)25-14-13-15-27(21-25)56(48,49)30-23-29(54-34(30)53-6)33(39)43-37(47)52-38(3,4)5/h13-15,20-23H,9-12,16-19H2,1-8H3,(H4-,39,40,41,42,43,45,46,47)/p+1.

What are the key properties of 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium?

2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium has a molecular weight of 851.13 g/mol, XLogP of 7.80, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(6-ethoxy-6-oxohexyl)carbamoylamino]-5-methyl-4-[3-[5-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]phenyl]carbamoyloxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 147495372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).