tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C47H66N8O9 — CID 174171845

About tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 174171845) has the molecular formula C47H66N8O9 and a molecular weight of 887.09 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 174171845
• Molecular Formula: C47H66N8O9
• Molecular Weight: 887.09 g/mol
• Exact Mass: 886.50
• IUPAC Name: tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: Cc1cc(C2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1-c1nnc(-c2ccc(C3CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2)o1
• InChI: InChI=1S/C47H66N8O9/c1-29-28-34(32-22-26-55(27-23-32)39(50-42(58)63-46(8,9)10)51-43(59)64-47(11,12)13)18-19-35(29)37-53-52-36(60-37)33-16-14-30(15-17-33)31-20-24-54(25-21-31)38(48-40(56)61-44(2,3)4)49-41(57)62-45(5,6)7/h14-19,28,31-32H,20-27H2,1-13H3,(H,48,49,56,57)(H,50,51,58,59)
• InChIKey: IWBSYLBJCQUMTN-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 199.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.09
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 174171845) is tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is Cc1cc(C2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1-c1nnc(-c2ccc(C3CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2)o1.

What is the InChIKey of tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is IWBSYLBJCQUMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N8O9/c1-29-28-34(32-22-26-55(27-23-32)39(50-42(58)63-46(8,9)10)51-43(59)64-47(11,12)13)18-19-35(29)37-53-52-36(60-37)33-16-14-30(15-17-33)31-20-24-54(25-21-31)38(48-40(56)61-44(2,3)4)49-41(57)62-45(5,6)7/h14-19,28,31-32H,20-27H2,1-13H3,(H,48,49,56,57)(H,50,51,58,59).

What are the key properties of tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 887.09 g/mol, XLogP of 9.70, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 174171845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).