tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C54H66N8O6 — CID 118343409

About tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 118343409) has the molecular formula C54H66N8O6 and a molecular weight of 923.17 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 118343409
• Molecular Formula: C54H66N8O6
• Molecular Weight: 923.17 g/mol
• Exact Mass: 922.51
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)[nH]5)(CC3)CC4)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C54H66N8O6/c1-51(2,3)67-49(65)59-43(36-15-9-7-10-16-36)47(63)61-31-13-19-40(61)45-55-33-39(57-45)35-21-23-38(24-22-35)53-25-28-54(29-26-53,30-27-53)42-34-56-46(58-42)41-20-14-32-62(41)48(64)44(37-17-11-8-12-18-37)60-50(66)68-52(4,5)6/h7-12,15-18,21-24,33-34,40-41,43-44H,13-14,19-20,25-32H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t40-,41-,43-,44+,53?,54?/m0/s1
• InChIKey: VIRYQRPWZVPMRC-ZBBJSLNYSA-N
• XLogP: 10.20
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.17
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 118343409) is tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)[nH]5)(CC3)CC4)cc2)[nH]1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VIRYQRPWZVPMRC-ZBBJSLNYSA-N. The full InChI is InChI=1S/C54H66N8O6/c1-51(2,3)67-49(65)59-43(36-15-9-7-10-16-36)47(63)61-31-13-19-40(61)45-55-33-39(57-45)35-21-23-38(24-22-35)53-25-28-54(29-26-53,30-27-53)42-34-56-46(58-42)41-20-14-32-62(41)48(64)44(37-17-11-8-12-18-37)60-50(66)68-52(4,5)6/h7-12,15-18,21-24,33-34,40-41,43-44H,13-14,19-20,25-32H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t40-,41-,43-,44+,53?,54?/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 923.17 g/mol, XLogP of 10.20, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 118343409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).