[(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate

C24H44N2O5SSi — CID 123709397

IUPAC[(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(CO[Si](C)(C)C(C)(C)C)cs1
InChIInChI=1S/C24H44N2O5SSi/c1-16(2)19(26(10)22(28)31-23(4,5)6)13-20(30-17(3)27)21-25-18(15-32-21)14-29-33(11,12)24(7,8)9/h15-16,19-20H,13-14H2,1-12H3/t19-,20-/m1/s1
InChIKeyYEUVJUIYTUFNBM-WOJBJXKFSA-N
MW500.78 g/mol
LogP6.55
Rot. Bonds9

About [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate (PubChem CID 123709397) has the molecular formula C24H44N2O5SSi and a molecular weight of 500.78 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate
PubChem CID123709397
Molecular FormulaC24H44N2O5SSi
Molecular Weight500.78 g/mol
Exact Mass500.27
IUPAC Name[(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(CO[Si](C)(C)C(C)(C)C)cs1
InChIInChI=1S/C24H44N2O5SSi/c1-16(2)19(26(10)22(28)31-23(4,5)6)13-20(30-17(3)27)21-25-18(15-32-21)14-29-33(11,12)24(7,8)9/h15-16,19-20H,13-14H2,1-12H3/t19-,20-/m1/s1
InChIKeyYEUVJUIYTUFNBM-WOJBJXKFSA-N
XLogP6.55
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
The IUPAC name of [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate (CID 123709397) is [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
The canonical SMILES for [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)c1nc(CO[Si](C)(C)C(C)(C)C)cs1.
What is the InChIKey of [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
The InChIKey is YEUVJUIYTUFNBM-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H44N2O5SSi/c1-16(2)19(26(10)22(28)31-23(4,5)6)13-20(30-17(3)27)21-25-18(15-32-21)14-29-33(11,12)24(7,8)9/h15-16,19-20H,13-14H2,1-12H3/t19-,20-/m1/s1.
What are the key properties of [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate?
[(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate has a molecular weight of 500.78 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl] acetate is sourced from PubChem (CID 123709397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).