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

C35H42Cl2F3N7O7 — CID 134559058

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

tert-butyl (NZ)-N-[amino-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate (PubChem CID 134559058) has the molecular formula C35H42Cl2F3N7O7 and a molecular weight of 800.66 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NZ)-N-[amino-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate
• PubChem CID: 134559058
• Molecular Formula: C35H42Cl2F3N7O7
• Molecular Weight: 800.66 g/mol
• Exact Mass: 799.25
• IUPAC Name: tert-butyl (NZ)-N-[amino-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(\N)c1ccc(OCCCn2ccn(CCCOc3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3Cl)c2=NC(=O)C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C35H42Cl2F3N7O7/c1-33(2,3)53-31(49)43-27(41)21-9-11-25(23(36)19-21)51-17-7-13-46-15-16-47(30(46)45-29(48)35(38,39)40)14-8-18-52-26-12-10-22(20-24(26)37)28(42)44-32(50)54-34(4,5)6/h9-12,15-16,19-20H,7-8,13-14,17-18H2,1-6H3,(H2,41,43,49)(H2,42,44,50)
• InChIKey: KMICBNDCIDQZPX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 187.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.66
LogP ≤ 5	6.80
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-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate?

The IUPAC name of tert-butyl (NZ)-N-[amino-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate (CID 134559058) is tert-butyl (NZ)-N-[amino-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate.

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

The canonical SMILES for tert-butyl (NZ)-N-[amino-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)c1ccc(OCCCn2ccn(CCCOc3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3Cl)c2=NC(=O)C(F)(F)F)c(Cl)c1.

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

The InChIKey is KMICBNDCIDQZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2F3N7O7/c1-33(2,3)53-31(49)43-27(41)21-9-11-25(23(36)19-21)51-17-7-13-46-15-16-47(30(46)45-29(48)35(38,39)40)14-8-18-52-26-12-10-22(20-24(26)37)28(42)44-32(50)54-34(4,5)6/h9-12,15-16,19-20H,7-8,13-14,17-18H2,1-6H3,(H2,41,43,49)(H2,42,44,50).

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

tert-butyl (NZ)-N-[amino-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate has a molecular weight of 800.66 g/mol, XLogP of 6.80, 12 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-[3-chloro-4-[3-[3-[3-[2-chloro-4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]propyl]-2-(2,2,2-trifluoroacetyl)iminoimidazol-1-yl]propoxy]phenyl]methylidene]carbamate is sourced from PubChem (CID 134559058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).