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)-2-pyridinyl]benzoate

C35H44F3N3O7Si — CID 22405491

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)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C35H44F3N3O7Si/c1-22(2)29(30(35(36,37)38)48-49(7,8)34(3,4)5)40-28(42)20-41-27(24-14-16-25(17-15-24)32(44)46-6)19-18-26(31(41)43)39-33(45)47-21-23-12-10-9-11-13-23/h9-19,22,29-30H,20-21H2,1-8H3,(H,39,45)(H,40,42)
InChIKeyKZDSOIRISGCXBC-UHFFFAOYSA-N
MW703.83 g/mol
LogP7.14
Rot. Bonds12

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)-2-pyridinyl]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)-2-pyridinyl]benzoate (PubChem CID 22405491) has the molecular formula C35H44F3N3O7Si and a molecular weight of 703.83 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)-2-pyridinyl]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)-2-pyridinyl]benzoate
PubChem CID22405491
Molecular FormulaC35H44F3N3O7Si
Molecular Weight703.83 g/mol
Exact Mass703.29
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)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C35H44F3N3O7Si/c1-22(2)29(30(35(36,37)38)48-49(7,8)34(3,4)5)40-28(42)20-41-27(24-14-16-25(17-15-24)32(44)46-6)19-18-26(31(41)43)39-33(45)47-21-23-12-10-9-11-13-23/h9-19,22,29-30H,20-21H2,1-8H3,(H,39,45)(H,40,42)
InChIKeyKZDSOIRISGCXBC-UHFFFAOYSA-N
XLogP7.14
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.83
LogP ≤ 57.14
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)-2-pyridinyl]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)-2-pyridinyl]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)-2-pyridinyl]benzoate (CID 22405491) 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)-2-pyridinyl]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)-2-pyridinyl]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)-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccc(NC(=O)OCc3ccccc3)c(=O)n2CC(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)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)-2-pyridinyl]benzoate?
The InChIKey is KZDSOIRISGCXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N3O7Si/c1-22(2)29(30(35(36,37)38)48-49(7,8)34(3,4)5)40-28(42)20-41-27(24-14-16-25(17-15-24)32(44)46-6)19-18-26(31(41)43)39-33(45)47-21-23-12-10-9-11-13-23/h9-19,22,29-30H,20-21H2,1-8H3,(H,39,45)(H,40,42).
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)-2-pyridinyl]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)-2-pyridinyl]benzoate has a molecular weight of 703.83 g/mol, XLogP of 7.14, 12 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)-2-pyridinyl]benzoate is sourced from PubChem (CID 22405491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).