tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate

C32H36BrClF3N7O4 — CID 59884978

About tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate

tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate (PubChem CID 59884978) has the molecular formula C32H36BrClF3N7O4 and a molecular weight of 755.04 g/mol. Its IUPAC name is tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate
• PubChem CID: 59884978
• Molecular Formula: C32H36BrClF3N7O4
• Molecular Weight: 755.04 g/mol
• Exact Mass: 753.17
• IUPAC Name: tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCCn1ccnc1NC(=O)C(F)(F)F
• InChI: InChI=1S/C32H36BrClF3N7O4/c1-31(2,3)48-30(47)44-14-13-43(26-23-8-7-22(34)16-19(23)5-6-20-15-21(33)17-40-25(20)26)18-24(44)27(45)38-9-4-11-42-12-10-39-29(42)41-28(46)32(35,36)37/h7-8,10,12,15-17,24,26H,4-6,9,11,13-14,18H2,1-3H3,(H,38,45)(H,39,41,46)/t24-,26?/m1/s1
• InChIKey: LAWYIRDIWWFRLD-RMVMEJTISA-N
• XLogP: 5.51
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.04
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate (CID 59884978) is tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCCCn1ccnc1NC(=O)C(F)(F)F.

What is the InChIKey of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate?

The InChIKey is LAWYIRDIWWFRLD-RMVMEJTISA-N. The full InChI is InChI=1S/C32H36BrClF3N7O4/c1-31(2,3)48-30(47)44-14-13-43(26-23-8-7-22(34)16-19(23)5-6-20-15-21(33)17-40-25(20)26)18-24(44)27(45)38-9-4-11-42-12-10-39-29(42)41-28(46)32(35,36)37/h7-8,10,12,15-17,24,26H,4-6,9,11,13-14,18H2,1-3H3,(H,38,45)(H,39,41,46)/t24-,26?/m1/s1.

What are the key properties of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate?

tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 755.04 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59884978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).