methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C43H50F4N8O7 — CID 134568106

About methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 134568106) has the molecular formula C43H50F4N8O7 and a molecular weight of 866.91 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 134568106
• Molecular Formula: C43H50F4N8O7
• Molecular Weight: 866.91 g/mol
• Exact Mass: 866.37
• IUPAC Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(NCCNC(=O)C(C)(C)C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C43H50F4N8O7/c1-24-18-33(55(23-24)39(57)36(54-41(59)60-5)27-12-16-61-17-13-27)37-51-22-32(52-37)26-8-6-25(7-9-26)29-19-30(44)31(20-34(29)62-43(45,46)47)53-38(56)28-10-11-35(50-21-28)48-14-15-49-40(58)42(2,3)4/h6-11,19-22,24,27,33,36H,12-18,23H2,1-5H3,(H,48,50)(H,49,58)(H,51,52)(H,53,56)(H,54,59)/t24-,33-,36-/m0/s1
• InChIKey: XHBIYJVQWPDEFH-QCJNOJGHSA-N
• XLogP: 7.06
• TPSA: 188.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.91
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 134568106) is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(NCCNC(=O)C(C)(C)C)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is XHBIYJVQWPDEFH-QCJNOJGHSA-N. The full InChI is InChI=1S/C43H50F4N8O7/c1-24-18-33(55(23-24)39(57)36(54-41(59)60-5)27-12-16-61-17-13-27)37-51-22-32(52-37)26-8-6-25(7-9-26)29-19-30(44)31(20-34(29)62-43(45,46)47)53-38(56)28-10-11-35(50-21-28)48-14-15-49-40(58)42(2,3)4/h6-11,19-22,24,27,33,36H,12-18,23H2,1-5H3,(H,48,50)(H,49,58)(H,51,52)(H,53,56)(H,54,59)/t24-,33-,36-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 866.91 g/mol, XLogP of 7.06, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[4-[[6-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carbonyl]amino]-5-fluoro-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 134568106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).