tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate

C36H46F3N7O7 — CID 134558985

About tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate

tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate (PubChem CID 134558985) has the molecular formula C36H46F3N7O7 and a molecular weight of 745.80 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate
• PubChem CID: 134558985
• Molecular Formula: C36H46F3N7O7
• Molecular Weight: 745.80 g/mol
• Exact Mass: 745.34
• IUPAC Name: tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(\N)c1ccc(OCCCCCn2ccn(CCOc3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)/c2=N/C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C36H46F3N7O7/c1-34(2,3)52-32(48)42-28(40)24-10-14-26(15-11-24)50-22-9-7-8-18-45-19-20-46(31(45)44-30(47)36(37,38)39)21-23-51-27-16-12-25(13-17-27)29(41)43-33(49)53-35(4,5)6/h10-17,19-20H,7-9,18,21-23H2,1-6H3,(H2,40,42,48)(H2,41,43,49)/b44-31+
• InChIKey: YONMWWUGBMAQNH-HOGWAELTSA-N
• XLogP: 5.89
• TPSA: 187.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.80
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate?

The IUPAC name of tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate (CID 134558985) is tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate?

The canonical SMILES for tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)c1ccc(OCCCCCn2ccn(CCOc3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)/c2=N/C(=O)C(F)(F)F)cc1.

What is the InChIKey of tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate?

The InChIKey is YONMWWUGBMAQNH-HOGWAELTSA-N. The full InChI is InChI=1S/C36H46F3N7O7/c1-34(2,3)52-32(48)42-28(40)24-10-14-26(15-11-24)50-22-9-7-8-18-45-19-20-46(31(45)44-30(47)36(37,38)39)21-23-51-27-16-12-25(13-17-27)29(41)43-33(49)53-35(4,5)6/h10-17,19-20H,7-9,18,21-23H2,1-6H3,(H2,40,42,48)(H2,41,43,49)/b44-31+.

What are the key properties of tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate?

tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate has a molecular weight of 745.80 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NZ)-N-[amino-[4-[5-[3-[2-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]ethyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]pentoxy]phenyl]methylidene]carbamate is sourced from PubChem (CID 134558985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).