methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate

C26H31N3O6S — CID 69361242

IUPACmethyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccc(OCc2nc(-c3ccc(C)cc3)oc2C)cc1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C26H31N3O6S/c1-19-6-10-22(11-7-19)26-27-24(20(2)35-26)18-34-23-12-8-21(9-13-23)16-29(17-25(30)33-3)36(31,32)28-14-4-5-15-28/h6-13H,4-5,14-18H2,1-3H3
InChIKeyGYRPIOAQUKXPMI-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.85
Rot. Bonds10

About methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate

methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate (PubChem CID 69361242) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
PubChem CID69361242
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Namemethyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccc(OCc2nc(-c3ccc(C)cc3)oc2C)cc1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C26H31N3O6S/c1-19-6-10-22(11-7-19)26-27-24(20(2)35-26)18-34-23-12-8-21(9-13-23)16-29(17-25(30)33-3)36(31,32)28-14-4-5-15-28/h6-13H,4-5,14-18H2,1-3H3
InChIKeyGYRPIOAQUKXPMI-UHFFFAOYSA-N
XLogP3.85
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate?
The IUPAC name of methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate (CID 69361242) is methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate?
The canonical SMILES for methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate is COC(=O)CN(Cc1ccc(OCc2nc(-c3ccc(C)cc3)oc2C)cc1)S(=O)(=O)N1CCCC1.
What is the InChIKey of methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate?
The InChIKey is GYRPIOAQUKXPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-19-6-10-22(11-7-19)26-27-24(20(2)35-26)18-34-23-12-8-21(9-13-23)16-29(17-25(30)33-3)36(31,32)28-14-4-5-15-28/h6-13H,4-5,14-18H2,1-3H3.
What are the key properties of methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate?
methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate has a molecular weight of 513.62 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate is sourced from PubChem (CID 69361242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).