[2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate

C30H33F3N4O8 — CID 87284182

About [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate

[2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87284182) has the molecular formula C30H33F3N4O8 and a molecular weight of 634.61 g/mol. Its IUPAC name is [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87284182
• Molecular Formula: C30H33F3N4O8
• Molecular Weight: 634.61 g/mol
• Exact Mass: 634.23
• IUPAC Name: [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(=O)NCC(=O)OC(=O)C(F)(F)F)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H33F3N4O8/c1-7-44-22-10-16-13-37(25(34)17(16)11-18(22)26(40)35-5)14-21(38)15-8-19(24(43-6)20(9-15)29(2,3)4)27(41)36-12-23(39)45-28(42)30(31,32)33/h8-11,34H,7,12-14H2,1-6H3,(H,35,40)(H,36,41)/b34-25-
• InChIKey: AKCJOWMGNYFXRK-NQUVTRGKSA-N
• XLogP: 3.14
• TPSA: 164.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate (CID 87284182) is [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C(=O)NCC(=O)OC(=O)C(F)(F)F)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is AKCJOWMGNYFXRK-NQUVTRGKSA-N. The full InChI is InChI=1S/C30H33F3N4O8/c1-7-44-22-10-16-13-37(25(34)17(16)11-18(22)26(40)35-5)14-21(38)15-8-19(24(43-6)20(9-15)29(2,3)4)27(41)36-12-23(39)45-28(42)30(31,32)33/h8-11,34H,7,12-14H2,1-6H3,(H,35,40)(H,36,41)/b34-25-.

What are the key properties of [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate?

[2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 634.61 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxybenzoyl]amino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87284182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).