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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate

C36H40BrClN6O3 — CID 59884947

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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 59884947) has the molecular formula C36H40BrClN6O3 and a molecular weight of 720.11 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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate
• PubChem CID: 59884947
• Molecular Formula: C36H40BrClN6O3
• Molecular Weight: 720.11 g/mol
• Exact Mass: 718.20
• 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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCC(Cc1ccccc1)c1cnc[nH]1
• InChI: InChI=1S/C36H40BrClN6O3/c1-36(2,3)47-35(46)44-14-13-43(33-29-12-11-28(38)17-24(29)9-10-25-16-27(37)19-40-32(25)33)21-31(44)34(45)41-18-26(30-20-39-22-42-30)15-23-7-5-4-6-8-23/h4-8,11-12,16-17,19-20,22,26,31,33H,9-10,13-15,18,21H2,1-3H3,(H,39,42)(H,41,45)/t26?,31-,33?/m1/s1
• InChIKey: BGTARRUIUCIKDR-MCIHOBKYSA-N
• XLogP: 6.47
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.11
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate (CID 59884947) 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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCC(Cc1ccccc1)c1cnc[nH]1.

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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate?

The InChIKey is BGTARRUIUCIKDR-MCIHOBKYSA-N. The full InChI is InChI=1S/C36H40BrClN6O3/c1-36(2,3)47-35(46)44-14-13-43(33-29-12-11-28(38)17-24(29)9-10-25-16-27(37)19-40-32(25)33)21-31(44)34(45)41-18-26(30-20-39-22-42-30)15-23-7-5-4-6-8-23/h4-8,11-12,16-17,19-20,22,26,31,33H,9-10,13-15,18,21H2,1-3H3,(H,39,42)(H,41,45)/t26?,31-,33?/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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 720.11 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[[2-(1H-imidazol-5-yl)-3-phenylpropyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59884947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).