tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate

C57H59Cl2F3N6O6 — CID 129205030

About tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate

tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 129205030) has the molecular formula C57H59Cl2F3N6O6 and a molecular weight of 1052.03 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
• PubChem CID: 129205030
• Molecular Formula: C57H59Cl2F3N6O6
• Molecular Weight: 1052.03 g/mol
• Exact Mass: 1050.38
• IUPAC Name: tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)ccc32)CC1
• InChI: InChI=1S/C57H59Cl2F3N6O6/c1-55(2,3)74-54(71)65-26-22-56(23-27-65,64-53(70)72-35-48-43-12-6-4-10-41(43)42-11-5-7-13-44(42)48)52(69)63-24-9-25-66-33-46(37-17-19-40(20-18-37)73-57(60,61)62)45-28-36(16-21-51(45)66)30-67-31-39-29-38(67)32-68(39)34-47-49(58)14-8-15-50(47)59/h4-8,10-21,28,33,38-39,48H,9,22-27,29-32,34-35H2,1-3H3,(H,63,69)(H,64,70)
• InChIKey: WAODOICZQPWYQO-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.03
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate (CID 129205030) is tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4c(Cl)cccc4Cl)ccc32)CC1.

What is the InChIKey of tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?

The InChIKey is WAODOICZQPWYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59Cl2F3N6O6/c1-55(2,3)74-54(71)65-26-22-56(23-27-65,64-53(70)72-35-48-43-12-6-4-10-41(43)42-11-5-7-13-44(42)48)52(69)63-24-9-25-66-33-46(37-17-19-40(20-18-37)73-57(60,61)62)45-28-36(16-21-51(45)66)30-67-31-39-29-38(67)32-68(39)34-47-49(58)14-8-15-50(47)59/h4-8,10-21,28,33,38-39,48H,9,22-27,29-32,34-35H2,1-3H3,(H,63,69)(H,64,70).

What are the key properties of tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate?

tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 1052.03 g/mol, XLogP of 11.79, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylcarbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 129205030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).