[(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate

C68H92F8N4O15S2 — CID 134521924

About [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate

[(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate (PubChem CID 134521924) has the molecular formula C68H92F8N4O15S2 and a molecular weight of 1421.61 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate
• PubChem CID: 134521924
• Molecular Formula: C68H92F8N4O15S2
• Molecular Weight: 1421.61 g/mol
• Exact Mass: 1420.59
• IUPAC Name: [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate
• SMILES: C[C@@H](OC(=O)C(CC(C)(C)C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C68H92F8N4O15S2/c1-40(53(81)78(17)50(38-66(14,15)70)59(87)94-52(60(88)90-39-44-23-21-20-22-24-44)34-43-27-31-46(32-28-43)97-68(74,75)76)91-56(84)47(35-62(3,4)5)79(18)55(83)51(33-42-25-29-45(30-26-42)96-67(71,72)73)93-58(86)49(37-65(12,13)69)77(16)54(82)41(2)92-57(85)48(36-63(6,7)8)80(19)61(89)95-64(9,10)11/h20-32,40-41,47-52H,33-39H2,1-19H3/t40-,41-,47+,48?,49+,50+,51+,52+/m1/s1
• InChIKey: QIZJDFZHLSDEBC-NDWWRQSASA-N
• XLogP: 12.99
• TPSA: 221.97 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.61
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate?

The IUPAC name of [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate (CID 134521924) is [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate?

The canonical SMILES for [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate is C[C@@H](OC(=O)C(CC(C)(C)C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate?

The InChIKey is QIZJDFZHLSDEBC-NDWWRQSASA-N. The full InChI is InChI=1S/C68H92F8N4O15S2/c1-40(53(81)78(17)50(38-66(14,15)70)59(87)94-52(60(88)90-39-44-23-21-20-22-24-44)34-43-27-31-46(32-28-43)97-68(74,75)76)91-56(84)47(35-62(3,4)5)79(18)55(83)51(33-42-25-29-45(30-26-42)96-67(71,72)73)93-58(86)49(37-65(12,13)69)77(16)54(82)41(2)92-57(85)48(36-63(6,7)8)80(19)61(89)95-64(9,10)11/h20-32,40-41,47-52H,33-39H2,1-19H3/t40-,41-,47+,48?,49+,50+,51+,52+/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate?

[(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate has a molecular weight of 1421.61 g/mol, XLogP of 12.99, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-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)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-[4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate is sourced from PubChem (CID 134521924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).