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

C45H52ClF3N8O6 — CID 57334608

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57334608) has the molecular formula C45H52ClF3N8O6 and a molecular weight of 893.41 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 57334608
• Molecular Formula: C45H52ClF3N8O6
• Molecular Weight: 893.41 g/mol
• Exact Mass: 892.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(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/C45H52ClF3N8O6/c1-24(2)38(54-43(61)62-7)42(60)55-16-8-9-35(55)39-51-21-34(52-39)28-12-10-27(11-13-28)30-17-32(46)33(18-36(30)63-45(47,48)49)53-40(58)29-14-15-37(50-20-29)56-22-26(4)57(23-25(56)3)41(59)31-19-44(31,5)6/h10-15,17-18,20-21,24-26,31,35,38H,8-9,16,19,22-23H2,1-7H3,(H,51,52)(H,53,58)(H,54,61)/t25-,26+,31-,35+,38+/m1/s1
• InChIKey: YAEQKUVGDTXNEK-DVNOJUTPSA-N
• XLogP: 8.46
• 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	893.41
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57334608) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(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)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YAEQKUVGDTXNEK-DVNOJUTPSA-N. The full InChI is InChI=1S/C45H52ClF3N8O6/c1-24(2)38(54-43(61)62-7)42(60)55-16-8-9-35(55)39-51-21-34(52-39)28-12-10-27(11-13-28)30-17-32(46)33(18-36(30)63-45(47,48)49)53-40(58)29-14-15-37(50-20-29)56-22-26(4)57(23-25(56)3)41(59)31-19-44(31,5)6/h10-15,17-18,20-21,24-26,31,35,38H,8-9,16,19,22-23H2,1-7H3,(H,51,52)(H,53,58)(H,54,61)/t25-,26+,31-,35+,38+/m1/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 893.41 g/mol, XLogP of 8.46, 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)-2-[5-[4-[5-chloro-4-[[6-[(2R,5S)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57334608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).