[2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C29H34F7N5O8S — CID 171507385

About [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171507385) has the molecular formula C29H34F7N5O8S and a molecular weight of 745.67 g/mol. Its IUPAC name is [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171507385
• Molecular Formula: C29H34F7N5O8S
• Molecular Weight: 745.67 g/mol
• Exact Mass: 745.20
• IUPAC Name: [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(N2CCN(CCOSNC(=O)COCCOCCOCCN)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C29H34F7N5O8S/c1-39(21-4-2-20(30)3-5-21)27(44)49-25-22(29(34,35)36)16-19(28(31,32)33)17-23(25)41-8-7-40(26(41)43)9-11-48-50-38-24(42)18-47-15-14-46-13-12-45-10-6-37/h2-5,16-17H,6-15,18,37H2,1H3,(H,38,42)
• InChIKey: LALRBRQGPHCIGJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 145.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171507385) is [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(N2CCN(CCOSNC(=O)COCCOCCOCCN)C2=O)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is LALRBRQGPHCIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F7N5O8S/c1-39(21-4-2-20(30)3-5-21)27(44)49-25-22(29(34,35)36)16-19(28(31,32)33)17-23(25)41-8-7-40(26(41)43)9-11-48-50-38-24(42)18-47-15-14-46-13-12-45-10-6-37/h2-5,16-17H,6-15,18,37H2,1H3,(H,38,42).

What are the key properties of [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 745.67 g/mol, XLogP of 4.45, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]sulfanyloxyethyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).