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

C42H46ClF3N8O6 — CID 147488443

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 147488443) has the molecular formula C42H46ClF3N8O6 and a molecular weight of 851.33 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-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-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 147488443
• Molecular Formula: C42H46ClF3N8O6
• Molecular Weight: 851.33 g/mol
• Exact Mass: 850.32
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(C)=C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(NCCNC(=O)[C@H]5CC5(C)C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H46ClF3N8O6/c1-22(2)35(53-40(58)59-6)39(57)54-21-23(3)15-32(54)36-50-20-31(51-36)25-9-7-24(8-10-25)27-16-29(43)30(17-33(27)60-42(44,45)46)52-37(55)26-11-12-34(49-19-26)47-13-14-48-38(56)28-18-41(28,4)5/h7-12,15-17,19-20,22,28,32,35H,13-14,18,21H2,1-6H3,(H,47,49)(H,48,56)(H,50,51)(H,52,55)(H,53,58)/t28-,32+,35+/m1/s1
• InChIKey: FFAPURVNACTVRP-MRYJJYCOSA-N
• XLogP: 7.73
• TPSA: 179.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.33
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-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-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 147488443) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-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-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-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-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(C)=C[C@H]1c1ncc(-c2ccc(-c3cc(Cl)c(NC(=O)c4ccc(NCCNC(=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)-2-[5-[4-[5-chloro-4-[[6-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FFAPURVNACTVRP-MRYJJYCOSA-N. The full InChI is InChI=1S/C42H46ClF3N8O6/c1-22(2)35(53-40(58)59-6)39(57)54-21-23(3)15-32(54)36-50-20-31(51-36)25-9-7-24(8-10-25)27-16-29(43)30(17-33(27)60-42(44,45)46)52-37(55)26-11-12-34(49-19-26)47-13-14-48-38(56)28-18-41(28,4)5/h7-12,15-17,19-20,22,28,32,35H,13-14,18,21H2,1-6H3,(H,47,49)(H,48,56)(H,50,51)(H,52,55)(H,53,58)/t28-,32+,35+/m1/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-chloro-4-[[6-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.33 g/mol, XLogP of 7.73, 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)-2-[5-[4-[5-chloro-4-[[6-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147488443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).