tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C34H45N5O7S3Si — CID 137124081

IUPACtert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)c1csc(-c2nc(-c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)c(-c3nc(CO[Si](C)(C)C(C)(C)C)cs3)cc2O)n1
InChIInChI=1S/C34H45N5O7S3Si/c1-12-43-30(41)22-18-49-29(37-22)26-24(40)13-20(27-35-19(16-47-27)14-45-50(10,11)33(5,6)7)25(38-26)21-17-48-28(36-21)23-15-44-34(8,9)39(23)31(42)46-32(2,3)4/h13,16-18,23,40H,12,14-15H2,1-11H3/t23-/m0/s1
InChIKeyBOPZYTJCLLGGGO-QHCPKHFHSA-N
MW760.05 g/mol
LogP8.90
Rot. Bonds9

About tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 137124081) has the molecular formula C34H45N5O7S3Si and a molecular weight of 760.05 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID137124081
Molecular FormulaC34H45N5O7S3Si
Molecular Weight760.05 g/mol
Exact Mass759.23
IUPAC Nametert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)c1csc(-c2nc(-c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)c(-c3nc(CO[Si](C)(C)C(C)(C)C)cs3)cc2O)n1
InChIInChI=1S/C34H45N5O7S3Si/c1-12-43-30(41)22-18-49-29(37-22)26-24(40)13-20(27-35-19(16-47-27)14-45-50(10,11)33(5,6)7)25(38-26)21-17-48-28(36-21)23-15-44-34(8,9)39(23)31(42)46-32(2,3)4/h13,16-18,23,40H,12,14-15H2,1-11H3/t23-/m0/s1
InChIKeyBOPZYTJCLLGGGO-QHCPKHFHSA-N
XLogP8.90
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.05
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[4-[(2S,3R)-3-amino-3,6-bis(4-methoxycarbonyl-1,3-thiazol-2-yl)-4,5-dihydro-2H-pyridin-2-yl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102146159
tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 10982913
tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130408299
2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 11954900
ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 83091333
tert-butyl (5R)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 170541842
tert-butyl (4S,5R)-4-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 162402707
ethyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925303
tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175020070
ethyl 2-[(3S,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl]-1,3-thiazole-4-carboxylate
CID 7826768
ethyl 2-(3,4-diacetyloxy-3,4-dihydro-2H-pyran-6-yl)-1,3-thiazole-4-carboxylate
CID 4987765
tert-butyl (4R)-4-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxobut-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10916361

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 137124081) is tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)c1csc(-c2nc(-c3csc([C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)n3)c(-c3nc(CO[Si](C)(C)C(C)(C)C)cs3)cc2O)n1.
What is the InChIKey of tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BOPZYTJCLLGGGO-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H45N5O7S3Si/c1-12-43-30(41)22-18-49-29(37-22)26-24(40)13-20(27-35-19(16-47-27)14-45-50(10,11)33(5,6)7)25(38-26)21-17-48-28(36-21)23-15-44-34(8,9)39(23)31(42)46-32(2,3)4/h13,16-18,23,40H,12,14-15H2,1-11H3/t23-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 760.05 g/mol, XLogP of 8.90, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[4-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-5-hydroxy-2-pyridinyl]-1,3-thiazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 137124081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).