methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate

C36H46F3N3O7Si — CID 10349908

IUPACmethyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c2)cc1
InChIInChI=1S/C36H46F3N3O7Si/c1-23(2)30(31(36(37,38)39)49-50(7,8)35(3,4)5)41-29(43)21-42-20-26(18-24-14-16-27(17-15-24)33(45)47-6)19-28(32(42)44)40-34(46)48-22-25-12-10-9-11-13-25/h9-17,19-20,23,30-31H,18,21-22H2,1-8H3,(H,40,46)(H,41,43)
InChIKeyCDZRIZHPRGPJIM-UHFFFAOYSA-N
MW717.86 g/mol
LogP7.07
Rot. Bonds13

About methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate

methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate (PubChem CID 10349908) has the molecular formula C36H46F3N3O7Si and a molecular weight of 717.86 g/mol. Its IUPAC name is methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate
PubChem CID10349908
Molecular FormulaC36H46F3N3O7Si
Molecular Weight717.86 g/mol
Exact Mass717.31
IUPAC Namemethyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c2)cc1
InChIInChI=1S/C36H46F3N3O7Si/c1-23(2)30(31(36(37,38)39)49-50(7,8)35(3,4)5)41-29(43)21-42-20-26(18-24-14-16-27(17-15-24)33(45)47-6)19-28(32(42)44)40-34(46)48-22-25-12-10-9-11-13-25/h9-17,19-20,23,30-31H,18,21-22H2,1-8H3,(H,40,46)(H,41,43)
InChIKeyCDZRIZHPRGPJIM-UHFFFAOYSA-N
XLogP7.07
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.86
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate (CID 10349908) is methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate is COC(=O)c1ccc(Cc2cc(NC(=O)OCc3ccccc3)c(=O)n(CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate?
The InChIKey is CDZRIZHPRGPJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3N3O7Si/c1-23(2)30(31(36(37,38)39)49-50(7,8)35(3,4)5)41-29(43)21-42-20-26(18-24-14-16-27(17-15-24)33(45)47-6)19-28(32(42)44)40-34(46)48-22-25-12-10-9-11-13-25/h9-17,19-20,23,30-31H,18,21-22H2,1-8H3,(H,40,46)(H,41,43).
What are the key properties of methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate?
methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate has a molecular weight of 717.86 g/mol, XLogP of 7.07, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]amino]-2-oxoethyl]-6-oxo-5-(phenylmethoxycarbonylamino)-3-pyridinyl]methyl]benzoate is sourced from PubChem (CID 10349908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).