methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H50ClF3N8O6 — CID 134568145

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-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-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134568145) has the molecular formula C43H50ClF3N8O6 and a molecular weight of 867.37 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-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-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134568145
• Molecular Formula: C43H50ClF3N8O6
• Molecular Weight: 867.37 g/mol
• Exact Mass: 866.35
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-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(-c3cc(Cl)c(NC(=O)c4ccc(NC[C@H](C)NC(=O)[C@H]5CC5(C)C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H50ClF3N8O6/c1-22(2)36(54-41(59)60-7)40(58)55-21-23(3)14-33(55)37-50-20-32(52-37)26-10-8-25(9-11-26)28-15-30(44)31(16-34(28)61-43(45,46)47)53-38(56)27-12-13-35(49-19-27)48-18-24(4)51-39(57)29-17-42(29,5)6/h8-13,15-16,19-20,22-24,29,33,36H,14,17-18,21H2,1-7H3,(H,48,49)(H,50,52)(H,51,57)(H,53,56)(H,54,59)/t23-,24-,29+,33-,36-/m0/s1
• InChIKey: OAVSNAFVNBXTCS-DGYKSAEASA-N
• XLogP: 8.20
• TPSA: 179.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.37
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-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-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134568145) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-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-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-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-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-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(-c3cc(Cl)c(NC(=O)c4ccc(NC[C@H](C)NC(=O)[C@H]5CC5(C)C)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-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OAVSNAFVNBXTCS-DGYKSAEASA-N. The full InChI is InChI=1S/C43H50ClF3N8O6/c1-22(2)36(54-41(59)60-7)40(58)55-21-23(3)14-33(55)37-50-20-32(52-37)26-10-8-25(9-11-26)28-15-30(44)31(16-34(28)61-43(45,46)47)53-38(56)27-12-13-35(49-19-27)48-18-24(4)51-39(57)29-17-42(29,5)6/h8-13,15-16,19-20,22-24,29,33,36H,14,17-18,21H2,1-7H3,(H,48,49)(H,50,52)(H,51,57)(H,53,56)(H,54,59)/t23-,24-,29+,33-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-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-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 867.37 g/mol, XLogP of 8.20, 14 rotatable bonds, 5 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-[5-chloro-4-[[6-[[(2S)-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]propyl]amino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134568145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).