(1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane

C43H62F4N2O10 — CID 145192102

About (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane

(1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane (PubChem CID 145192102) has the molecular formula C43H62F4N2O10 and a molecular weight of 842.96 g/mol. Its IUPAC name is (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane.

Molecular Properties

• Compound Name: (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane
• PubChem CID: 145192102
• Molecular Formula: C43H62F4N2O10
• Molecular Weight: 842.96 g/mol
• Exact Mass: 842.43
• IUPAC Name: (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane
• SMILES: CC(OC(=O)C(CC(C)(C)C)N(C)C(=O)C(Cc1ccc(OC(F)(F)F)cc1)OC(=O)C(CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.CCC
• InChI: InChI=1S/C40H54F4N2O10.C3H8/c1-25(33(48)52-24-27-15-13-12-14-16-27)53-34(49)29(22-37(2,3)4)45(10)32(47)31(21-26-17-19-28(20-18-26)55-40(42,43)44)54-35(50)30(23-39(8,9)41)46(11)36(51)56-38(5,6)7;1-3-2/h12-20,25,29-31H,21-24H2,1-11H3;3H2,1-2H3
• InChIKey: RQVKSHJXOPGLEZ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 137.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.96
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane?

The IUPAC name of (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane (CID 145192102) is (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane.

What is the SMILES notation for (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane?

The canonical SMILES for (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane is CC(OC(=O)C(CC(C)(C)C)N(C)C(=O)C(Cc1ccc(OC(F)(F)F)cc1)OC(=O)C(CC(C)(C)F)N(C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.CCC.

What is the InChIKey of (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane?

The InChIKey is RQVKSHJXOPGLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F4N2O10.C3H8/c1-25(33(48)52-24-27-15-13-12-14-16-27)53-34(49)29(22-37(2,3)4)45(10)32(47)31(21-26-17-19-28(20-18-26)55-40(42,43)44)54-35(50)30(23-39(8,9)41)46(11)36(51)56-38(5,6)7;1-3-2/h12-20,25,29-31H,21-24H2,1-11H3;3H2,1-2H3.

What are the key properties of (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane?

(1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane has a molecular weight of 842.96 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylmethoxypropan-2-yl) 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane is sourced from PubChem (CID 145192102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).