tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate

C37H48F3N7O7 — CID 140875107

About tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate

tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate (PubChem CID 140875107) has the molecular formula C37H48F3N7O7 and a molecular weight of 759.83 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
• PubChem CID: 140875107
• Molecular Formula: C37H48F3N7O7
• Molecular Weight: 759.83 g/mol
• Exact Mass: 759.36
• IUPAC Name: tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCCn2ccn(CCCCOc3ccc(/C(=N/[H])NC(=O)OC(C)(C)C)cc3)c2=NC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C37H48F3N7O7/c1-35(2,3)53-33(49)43-29(41)25-11-15-27(16-12-25)51-23-9-7-19-46-21-22-47(32(46)45-31(48)37(38,39)40)20-8-10-24-52-28-17-13-26(14-18-28)30(42)44-34(50)54-36(4,5)6/h11-18,21-22H,7-10,19-20,23-24H2,1-6H3,(H2,41,43,49)(H2,42,44,50)
• InChIKey: AYSZVUQSRRCFGY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 182.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.83
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
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 tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate (CID 140875107) is tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCCn2ccn(CCCCOc3ccc(/C(=N/[H])NC(=O)OC(C)(C)C)cc3)c2=NC(=O)C(F)(F)F)cc1.

What is the InChIKey of tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate?

The InChIKey is AYSZVUQSRRCFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3N7O7/c1-35(2,3)53-33(49)43-29(41)25-11-15-27(16-12-25)51-23-9-7-19-46-21-22-47(32(46)45-31(48)37(38,39)40)20-8-10-24-52-28-17-13-26(14-18-28)30(42)44-34(50)54-36(4,5)6/h11-18,21-22H,7-10,19-20,23-24H2,1-6H3,(H2,41,43,49)(H2,42,44,50).

What are the key properties of tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate?

tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate has a molecular weight of 759.83 g/mol, XLogP of 6.70, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 140875107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).