[3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate

C36H51F3N4O10Si — CID 22405454

IUPAC[3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c1=O
InChIInChI=1S/C36H51F3N4O10Si/c1-22(2)30(31(36(37,38)39)53-54(9,10)34(6,7)8)41-29(47)18-43-28(26-14-12-11-13-15-26)17-16-27(32(43)48)40-33(49)42-35(19-50-23(3)44,20-51-24(4)45)21-52-25(5)46/h11-17,22,30-31H,18-21H2,1-10H3,(H,41,47)(H2,40,42,49)
InChIKeyAFNCDXROQLYEAB-UHFFFAOYSA-N
MW784.90 g/mol
LogP5.16
Rot. Bonds16

About [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate

[3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate (PubChem CID 22405454) has the molecular formula C36H51F3N4O10Si and a molecular weight of 784.90 g/mol. Its IUPAC name is [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate
PubChem CID22405454
Molecular FormulaC36H51F3N4O10Si
Molecular Weight784.90 g/mol
Exact Mass784.33
IUPAC Name[3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c1=O
InChIInChI=1S/C36H51F3N4O10Si/c1-22(2)30(31(36(37,38)39)53-54(9,10)34(6,7)8)41-29(47)18-43-28(26-14-12-11-13-15-26)17-16-27(32(43)48)40-33(49)42-35(19-50-23(3)44,20-51-24(4)45)21-52-25(5)46/h11-17,22,30-31H,18-21H2,1-10H3,(H,41,47)(H2,40,42,49)
InChIKeyAFNCDXROQLYEAB-UHFFFAOYSA-N
XLogP5.16
TPSA180.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.90
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate (CID 22405454) is [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate is CC(=O)OCC(COC(C)=O)(COC(C)=O)NC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c1=O.
What is the InChIKey of [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate?
The InChIKey is AFNCDXROQLYEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51F3N4O10Si/c1-22(2)30(31(36(37,38)39)53-54(9,10)34(6,7)8)41-29(47)18-43-28(26-14-12-11-13-15-26)17-16-27(32(43)48)40-33(49)42-35(19-50-23(3)44,20-51-24(4)45)21-52-25(5)46/h11-17,22,30-31H,18-21H2,1-10H3,(H,41,47)(H2,40,42,49).
What are the key properties of [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate?
[3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate has a molecular weight of 784.90 g/mol, XLogP of 5.16, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(acetyloxymethyl)-2-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate is sourced from PubChem (CID 22405454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).