[(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol

C25H28N2O7S — CID 58065434

IUPAC[(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NC[C@H](CO)O3)[nH]2)c1
InChIInChI=1S/C25H28N2O7S/c1-16(15-31-2)32-19-10-17(23-8-9-24(27-23)25-26-13-21(14-28)34-25)11-20(12-19)33-18-4-6-22(7-5-18)35(3,29)30/h4-12,16,21,27-28H,13-15H2,1-3H3/t16-,21+/m0/s1
InChIKeyGTVKTAHTNGYVSV-HRAATJIYSA-N
MW500.57 g/mol
LogP3.43
Rot. Bonds10

About [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol

[(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol (PubChem CID 58065434) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol.

Molecular Properties

Compound Name[(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol
PubChem CID58065434
Molecular FormulaC25H28N2O7S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Name[(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NC[C@H](CO)O3)[nH]2)c1
InChIInChI=1S/C25H28N2O7S/c1-16(15-31-2)32-19-10-17(23-8-9-24(27-23)25-26-13-21(14-28)34-25)11-20(12-19)33-18-4-6-22(7-5-18)35(3,29)30/h4-12,16,21,27-28H,13-15H2,1-3H3/t16-,21+/m0/s1
InChIKeyGTVKTAHTNGYVSV-HRAATJIYSA-N
XLogP3.43
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol?
The IUPAC name of [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol (CID 58065434) is [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol.
What is the SMILES notation for [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol?
The canonical SMILES for [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(C3=NC[C@H](CO)O3)[nH]2)c1.
What is the InChIKey of [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol?
The InChIKey is GTVKTAHTNGYVSV-HRAATJIYSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-16(15-31-2)32-19-10-17(23-8-9-24(27-23)25-26-13-21(14-28)34-25)11-20(12-19)33-18-4-6-22(7-5-18)35(3,29)30/h4-12,16,21,27-28H,13-15H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol?
[(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol has a molecular weight of 500.57 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazol-5-yl]methanol is sourced from PubChem (CID 58065434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).