benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate

C36H43F3N4O6 — CID 67157393

About benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate

benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate (PubChem CID 67157393) has the molecular formula C36H43F3N4O6 and a molecular weight of 684.76 g/mol. Its IUPAC name is benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate.

Molecular Properties

• Compound Name: benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate
• PubChem CID: 67157393
• Molecular Formula: C36H43F3N4O6
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.31
• IUPAC Name: benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate
• SMILES: CC(C)(C)OC(=O)NCCCCC(C(=O)NCCCNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H43F3N4O6/c1-35(2,3)49-34(47)42-20-10-9-18-29(33(46)48-24-25-13-5-4-6-14-25)32(45)41-22-12-21-40-31(44)28-17-7-8-19-30(28)43-27-16-11-15-26(23-27)36(37,38)39/h4-8,11,13-17,19,23,29,43H,9-10,12,18,20-22,24H2,1-3H3,(H,40,44)(H,41,45)(H,42,47)
• InChIKey: RRUBSUOVNIXDIZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate?

The IUPAC name of benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate (CID 67157393) is benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate.

What is the SMILES notation for benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate?

The canonical SMILES for benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate is CC(C)(C)OC(=O)NCCCCC(C(=O)NCCCNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate?

The InChIKey is RRUBSUOVNIXDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N4O6/c1-35(2,3)49-34(47)42-20-10-9-18-29(33(46)48-24-25-13-5-4-6-14-25)32(45)41-22-12-21-40-31(44)28-17-7-8-19-30(28)43-27-16-11-15-26(23-27)36(37,38)39/h4-8,11,13-17,19,23,29,43H,9-10,12,18,20-22,24H2,1-3H3,(H,40,44)(H,41,45)(H,42,47).

What are the key properties of benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate?

benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate has a molecular weight of 684.76 g/mol, XLogP of 6.74, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[[2-[3-(trifluoromethyl)anilino]benzoyl]amino]propylcarbamoyl]hexanoate is sourced from PubChem (CID 67157393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).