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

C44H51ClF3N9O6 — CID 67495221

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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 67495221) has the molecular formula C44H51ClF3N9O6 and a molecular weight of 894.40 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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: 67495221
• Molecular Formula: C44H51ClF3N9O6
• Molecular Weight: 894.40 g/mol
• Exact Mass: 893.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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(N5CCN(C(=O)[C@]6(C)CCCN6)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H51ClF3N9O6/c1-25(2)37(54-42(61)62-5)40(59)57-17-6-8-34(57)38-50-23-33(52-38)28-11-9-27(10-12-28)30-20-31(45)32(21-35(30)63-44(46,47)48)53-39(58)29-13-14-36(49-22-29)56-19-18-55(24-26(56)3)41(60)43(4)15-7-16-51-43/h9-14,20-23,25-26,34,37,51H,6-8,15-19,24H2,1-5H3,(H,50,52)(H,53,58)(H,54,61)/t26-,34+,37+,43+/m1/s1
• InChIKey: HSHMZHDPXVKMOZ-DWGWPALKSA-N
• XLogP: 7.17
• TPSA: 174.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.40
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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 67495221) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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(N5CCN(C(=O)[C@]6(C)CCCN6)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)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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 HSHMZHDPXVKMOZ-DWGWPALKSA-N. The full InChI is InChI=1S/C44H51ClF3N9O6/c1-25(2)37(54-42(61)62-5)40(59)57-17-6-8-34(57)38-50-23-33(52-38)28-11-9-27(10-12-28)30-20-31(45)32(21-35(30)63-44(46,47)48)53-39(58)29-13-14-36(49-22-29)56-19-18-55(24-26(56)3)41(60)43(4)15-7-16-51-43/h9-14,20-23,25-26,34,37,51H,6-8,15-19,24H2,1-5H3,(H,50,52)(H,53,58)(H,54,61)/t26-,34+,37+,43+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[(2R)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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 894.40 g/mol, XLogP of 7.17, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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)-2-methyl-4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazin-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 67495221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).