[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane

C47H73FN2O10 — CID 145192145

IUPAC[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane
SMILESC=C/C=C(\C=C)COC(=O)C(C)OC(=O)C(CC(C)(C)C)N(C)C(=O)C(Cc1ccc(C2CCOCC2)cc1)OC(=O)C(CC(C)(C)F)N(C)C(=O)OC(C)(C)C.CCC
InChIInChI=1S/C44H65FN2O10.C3H8/c1-14-16-30(15-2)28-54-38(49)29(3)55-39(50)34(26-42(4,5)6)46(12)37(48)36(25-31-17-19-32(20-18-31)33-21-23-53-24-22-33)56-40(51)35(27-44(10,11)45)47(13)41(52)57-43(7,8)9;1-3-2/h14-20,29,33-36H,1-2,21-28H2,3-13H3;3H2,1-2H3/b30-16+;
InChIKeyJRAAYWUVYBPVFY-IGNXELRDSA-N
MW845.10 g/mol
LogP8.86
Rot. Bonds18

About [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane

[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane (PubChem CID 145192145) has the molecular formula C47H73FN2O10 and a molecular weight of 845.10 g/mol. Its IUPAC name is [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane.

Molecular Properties

Compound Name[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane
PubChem CID145192145
Molecular FormulaC47H73FN2O10
Molecular Weight845.10 g/mol
Exact Mass844.52
IUPAC Name[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane
SMILESC=C/C=C(\C=C)COC(=O)C(C)OC(=O)C(CC(C)(C)C)N(C)C(=O)C(Cc1ccc(C2CCOCC2)cc1)OC(=O)C(CC(C)(C)F)N(C)C(=O)OC(C)(C)C.CCC
InChIInChI=1S/C44H65FN2O10.C3H8/c1-14-16-30(15-2)28-54-38(49)29(3)55-39(50)34(26-42(4,5)6)46(12)37(48)36(25-31-17-19-32(20-18-31)33-21-23-53-24-22-33)56-40(51)35(27-44(10,11)45)47(13)41(52)57-43(7,8)9;1-3-2/h14-20,29,33-36H,1-2,21-28H2,3-13H3;3H2,1-2H3/b30-16+;
InChIKeyJRAAYWUVYBPVFY-IGNXELRDSA-N
XLogP8.86
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.10
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane?
The IUPAC name of [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane (CID 145192145) is [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane.
What is the SMILES notation for [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane?
The canonical SMILES for [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane is C=C/C=C(\C=C)COC(=O)C(C)OC(=O)C(CC(C)(C)C)N(C)C(=O)C(Cc1ccc(C2CCOCC2)cc1)OC(=O)C(CC(C)(C)F)N(C)C(=O)OC(C)(C)C.CCC.
What is the InChIKey of [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane?
The InChIKey is JRAAYWUVYBPVFY-IGNXELRDSA-N. The full InChI is InChI=1S/C44H65FN2O10.C3H8/c1-14-16-30(15-2)28-54-38(49)29(3)55-39(50)34(26-42(4,5)6)46(12)37(48)36(25-31-17-19-32(20-18-31)33-21-23-53-24-22-33)56-40(51)35(27-44(10,11)45)47(13)41(52)57-43(7,8)9;1-3-2/h14-20,29,33-36H,1-2,21-28H2,3-13H3;3H2,1-2H3/b30-16+;.
What are the key properties of [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane?
[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane has a molecular weight of 845.10 g/mol, XLogP of 8.86, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl] 2-[[2-[4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]-methylamino]-4,4-dimethylpentanoate;propane is sourced from PubChem (CID 145192145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).