methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H55F3N8O6 — CID 71555326

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71555326) has the molecular formula C46H55F3N8O6 and a molecular weight of 872.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71555326
• Molecular Formula: C46H55F3N8O6
• Molecular Weight: 872.99 g/mol
• Exact Mass: 872.42
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5C[C@H](C)N(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H55F3N8O6/c1-25(2)39(54-44(61)62-8)43(60)57-22-26(3)17-36(57)40-51-21-35(53-40)30-11-9-29(10-12-30)33-15-13-31(18-37(33)63-46(47,48)49)41(58)52-32-14-16-38(50-20-32)55-23-28(5)56(24-27(55)4)42(59)34-19-45(34,6)7/h9-16,18,20-21,25-28,34,36,39H,17,19,22-24H2,1-8H3,(H,51,53)(H,52,58)(H,54,61)/t26-,27+,28-,34+,36-,39-/m0/s1
• InChIKey: NDEXQZLFSJNMRI-LSHPRGRBSA-N
• XLogP: 8.05
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.99
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71555326) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5C[C@H](C)N(C(=O)[C@H]6CC6(C)C)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NDEXQZLFSJNMRI-LSHPRGRBSA-N. The full InChI is InChI=1S/C46H55F3N8O6/c1-25(2)39(54-44(61)62-8)43(60)57-22-26(3)17-36(57)40-51-21-35(53-40)30-11-9-29(10-12-30)33-15-13-31(18-37(33)63-46(47,48)49)41(58)52-32-14-16-38(50-20-32)55-23-28(5)56(24-27(55)4)42(59)34-19-45(34,6)7/h9-16,18,20-21,25-28,34,36,39H,17,19,22-24H2,1-8H3,(H,51,53)(H,52,58)(H,54,61)/t26-,27+,28-,34+,36-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 872.99 g/mol, XLogP of 8.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71555326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).