tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate

C38H57F3N8O8 — CID 142741204

About tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate

tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate (PubChem CID 142741204) has the molecular formula C38H57F3N8O8 and a molecular weight of 810.92 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate
• PubChem CID: 142741204
• Molecular Formula: C38H57F3N8O8
• Molecular Weight: 810.92 g/mol
• Exact Mass: 810.43
• IUPAC Name: tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCn2ccn(CCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)/c2=N\C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C38H57F3N8O8/c1-35(2,3)55-32(51)44-28(42)26-16-18-27(19-17-26)54-25-15-22-49-24-23-48(31(49)45-29(50)38(39,40)41)21-14-12-10-11-13-20-43-30(46-33(52)56-36(4,5)6)47-34(53)57-37(7,8)9/h16-19,23-24H,10-15,20-22,25H2,1-9H3,(H2,42,44,51)(H2,43,46,47,52,53)/b45-31+
• InChIKey: NNQRKINVKRRJIZ-RKYKITMWSA-N
• XLogP: 6.95
• TPSA: 199.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.92
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
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': '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-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate (CID 142741204) is tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(OCCCn2ccn(CCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)/c2=N\C(=O)C(F)(F)F)cc1.

What is the InChIKey of tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate?

The InChIKey is NNQRKINVKRRJIZ-RKYKITMWSA-N. The full InChI is InChI=1S/C38H57F3N8O8/c1-35(2,3)55-32(51)44-28(42)26-16-18-27(19-17-26)54-25-15-22-49-24-23-48(31(49)45-29(50)38(39,40)41)21-14-12-10-11-13-20-43-30(46-33(52)56-36(4,5)6)47-34(53)57-37(7,8)9/h16-19,23-24H,10-15,20-22,25H2,1-9H3,(H2,42,44,51)(H2,43,46,47,52,53)/b45-31+.

What are the key properties of tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate?

tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate has a molecular weight of 810.92 g/mol, XLogP of 6.95, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[3-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 142741204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).