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

C43H50F4N8O9 — CID 147133880

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

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 147133880) has the molecular formula C43H50F4N8O9 and a molecular weight of 898.91 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 147133880
• Molecular Formula: C43H50F4N8O9
• Molecular Weight: 898.91 g/mol
• Exact Mass: 898.36
• IUPAC Name: methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1c1ncc(-c2ccc(-c3cc(F)c(NC(=O)c4ccc(NCCNC(=O)C(C)(C)CO)nc4)cc3OC(F)(F)F)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C43H50F4N8O9/c1-42(2,23-56)40(59)49-14-13-48-35-10-9-27(20-50-35)38(57)53-31-19-34(64-43(45,46)47)29(18-30(31)44)24-5-7-25(8-6-24)32-21-51-37(52-32)33-17-28(61-3)22-55(33)39(58)36(54-41(60)62-4)26-11-15-63-16-12-26/h5-10,18-21,26,28,33,36,56H,11-17,22-23H2,1-4H3,(H,48,50)(H,49,59)(H,51,52)(H,53,57)(H,54,60)/t28-,33-,36-/m0/s1
• InChIKey: BQTORCWKMZDLQP-XVVMYKDKSA-N
• XLogP: 5.41
• TPSA: 218.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	898.91
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[5-fluoro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 147133880) is methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

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

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

The InChIKey is BQTORCWKMZDLQP-XVVMYKDKSA-N. The full InChI is InChI=1S/C43H50F4N8O9/c1-42(2,23-56)40(59)49-14-13-48-35-10-9-27(20-50-35)38(57)53-31-19-34(64-43(45,46)47)29(18-30(31)44)24-5-7-25(8-6-24)32-21-51-37(52-32)33-17-28(61-3)22-55(33)39(58)36(54-41(60)62-4)26-11-15-63-16-12-26/h5-10,18-21,26,28,33,36,56H,11-17,22-23H2,1-4H3,(H,48,50)(H,49,59)(H,51,52)(H,53,57)(H,54,60)/t28-,33-,36-/m0/s1.

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

methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 898.91 g/mol, XLogP of 5.41, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,4S)-2-[5-[4-[5-fluoro-4-[[6-[2-[(3-hydroxy-2,2-dimethylpropanoyl)amino]ethylamino]pyridine-3-carbonyl]amino]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 147133880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).