methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C37H58FNO7Si — CID 141487282

IUPACmethyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCO[C@H](Cc1ccc(F)cc1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H58FNO7Si/c1-25(2)47(26(3)4,27(5)6)46-34(28(7)44-24-30-15-13-12-14-16-30)33(23-29-17-19-31(38)20-18-29)43-22-21-32(35(40)42-11)39-36(41)45-37(8,9)10/h12-20,25-28,32-34H,21-24H2,1-11H3,(H,39,41)/t28-,32-,33+,34-/m0/s1
InChIKeyJHZULRLWKYBYKA-VPIQTKLNSA-N
MW675.96 g/mol
LogP8.38
Rot. Bonds18

About methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 141487282) has the molecular formula C37H58FNO7Si and a molecular weight of 675.96 g/mol. Its IUPAC name is methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID141487282
Molecular FormulaC37H58FNO7Si
Molecular Weight675.96 g/mol
Exact Mass675.40
IUPAC Namemethyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCO[C@H](Cc1ccc(F)cc1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H58FNO7Si/c1-25(2)47(26(3)4,27(5)6)46-34(28(7)44-24-30-15-13-12-14-16-30)33(23-29-17-19-31(38)20-18-29)43-22-21-32(35(40)42-11)39-36(41)45-37(8,9)10/h12-20,25-28,32-34H,21-24H2,1-11H3,(H,39,41)/t28-,32-,33+,34-/m0/s1
InChIKeyJHZULRLWKYBYKA-VPIQTKLNSA-N
XLogP8.38
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.96
LogP ≤ 58.38
H-Bond Donors ≤ 51
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 methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 141487282) is methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](CCO[C@H](Cc1ccc(F)cc1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JHZULRLWKYBYKA-VPIQTKLNSA-N. The full InChI is InChI=1S/C37H58FNO7Si/c1-25(2)47(26(3)4,27(5)6)46-34(28(7)44-24-30-15-13-12-14-16-30)33(23-29-17-19-31(38)20-18-29)43-22-21-32(35(40)42-11)39-36(41)45-37(8,9)10/h12-20,25-28,32-34H,21-24H2,1-11H3,(H,39,41)/t28-,32-,33+,34-/m0/s1.
What are the key properties of methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 675.96 g/mol, XLogP of 8.38, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(2R,3S,4S)-1-(4-fluorophenyl)-4-phenylmethoxy-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 141487282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).