[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride

C35H47ClF4N2O7S — CID 134521973

About [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride

[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride (PubChem CID 134521973) has the molecular formula C35H47ClF4N2O7S and a molecular weight of 751.28 g/mol. Its IUPAC name is [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride.

Molecular Properties

• Compound Name: [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride
• PubChem CID: 134521973
• Molecular Formula: C35H47ClF4N2O7S
• Molecular Weight: 751.28 g/mol
• Exact Mass: 750.27
• IUPAC Name: [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride
• SMILES: CN[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)C(CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C35H46F4N2O7S.ClH/c1-22(47-30(43)26(40-7)19-33(2,3)4)29(42)41(8)27(20-34(5,6)36)31(44)48-28(32(45)46-21-24-12-10-9-11-13-24)18-23-14-16-25(17-15-23)49-35(37,38)39;/h9-17,22,26-28,40H,18-21H2,1-8H3;1H/t22-,26+,27?,28+;/m1./s1
• InChIKey: NHYAOPWARCSKDR-NGCFQJIVSA-N
• XLogP: 6.84
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.28
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride?

The IUPAC name of [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride (CID 134521973) is [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride.

What is the SMILES notation for [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride?

The canonical SMILES for [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride is CN[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)C(CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)OCc1ccccc1.Cl.

What is the InChIKey of [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride?

The InChIKey is NHYAOPWARCSKDR-NGCFQJIVSA-N. The full InChI is InChI=1S/C35H46F4N2O7S.ClH/c1-22(47-30(43)26(40-7)19-33(2,3)4)29(42)41(8)27(20-34(5,6)36)31(44)48-28(32(45)46-21-24-12-10-9-11-13-24)18-23-14-16-25(17-15-23)49-35(37,38)39;/h9-17,22,26-28,40H,18-21H2,1-8H3;1H/t22-,26+,27?,28+;/m1./s1.

What are the key properties of [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride?

[(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride has a molecular weight of 751.28 g/mol, XLogP of 6.84, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[4-fluoro-4-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxy-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-4,4-dimethyl-2-(methylamino)pentanoate;hydrochloride is sourced from PubChem (CID 134521973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).