methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H51F3N8O5 — CID 123725154

About methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123725154) has the molecular formula C43H51F3N8O5 and a molecular weight of 816.93 g/mol. Its IUPAC name is methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123725154
• Molecular Formula: C43H51F3N8O5
• Molecular Weight: 816.93 g/mol
• Exact Mass: 816.39
• IUPAC Name: methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc3c(c2)C(C)(C)c2cc(F)c(-c4cnc(C5CC(F)(F)CN5C(=O)C(N)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C
• InChI: InChI=1S/C43H51F3N8O5/c1-20(2)34(47)39(55)53-19-43(45,46)16-31(53)37-48-18-30(51-37)25-14-33-27(15-28(25)44)42(5,6)26-13-22(9-11-32(26)59-33)29-17-49-38(50-29)36-23-8-10-24(12-23)54(36)40(56)35(21(3)4)52-41(57)58-7/h9,11,13-15,17-18,20-21,23-24,31,34-36H,8,10,12,16,19,47H2,1-7H3,(H,48,51)(H,49,50)(H,52,57)
• InChIKey: BOQSCNHCHYEVHN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 171.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.93
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123725154) is methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCC(C2)C1c1ncc(-c2ccc3c(c2)C(C)(C)c2cc(F)c(-c4cnc(C5CC(F)(F)CN5C(=O)C(N)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BOQSCNHCHYEVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F3N8O5/c1-20(2)34(47)39(55)53-19-43(45,46)16-31(53)37-48-18-30(51-37)25-14-33-27(15-28(25)44)42(5,6)26-13-22(9-11-32(26)59-33)29-17-49-38(50-29)36-23-8-10-24(12-23)54(36)40(56)35(21(3)4)52-41(57)58-7/h9,11,13-15,17-18,20-21,23-24,31,34-36H,8,10,12,16,19,47H2,1-7H3,(H,48,51)(H,49,50)(H,52,57).

What are the key properties of methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 816.93 g/mol, XLogP of 7.36, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-7-fluoro-9,9-dimethylxanthen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123725154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).