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

C27H33N3O6S — CID 69363364

IUPACmethyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
SMILESCOC(=O)CN(Cc1cccc(OCCc2nc(-c3ccc(C)cc3)oc2C)c1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C27H33N3O6S/c1-20-9-11-23(12-10-20)27-28-25(21(2)36-27)13-16-35-24-8-6-7-22(17-24)18-30(19-26(31)34-3)37(32,33)29-14-4-5-15-29/h6-12,17H,4-5,13-16,18-19H2,1-3H3
InChIKeyXLRIRSPREAOJHY-UHFFFAOYSA-N
MW527.64 g/mol
LogP3.90
Rot. Bonds11

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

methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate (PubChem CID 69363364) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
PubChem CID69363364
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Namemethyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
SMILESCOC(=O)CN(Cc1cccc(OCCc2nc(-c3ccc(C)cc3)oc2C)c1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C27H33N3O6S/c1-20-9-11-23(12-10-20)27-28-25(21(2)36-27)13-16-35-24-8-6-7-22(17-24)18-30(19-26(31)34-3)37(32,33)29-14-4-5-15-29/h6-12,17H,4-5,13-16,18-19H2,1-3H3
InChIKeyXLRIRSPREAOJHY-UHFFFAOYSA-N
XLogP3.90
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
CID 69361242
2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid
CID 69360965
methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylpiperazin-1-yl)sulfonylamino]acetate
CID 69362577
methyl 2-[[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetate
CID 69362527
ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetate
CID 69439569
[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate
CID 91040362
2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 59003718
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11599579
methyl 2-ethyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69190019
ethyl 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[methyl(phenyl)sulfamoyl]amino]acetate
CID 69361787
1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69172262
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(methylsulfamoyl)amino]acetic acid
CID 91438051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate?
The IUPAC name of methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate (CID 69363364) is methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate?
The canonical SMILES for methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate is COC(=O)CN(Cc1cccc(OCCc2nc(-c3ccc(C)cc3)oc2C)c1)S(=O)(=O)N1CCCC1.
What is the InChIKey of methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate?
The InChIKey is XLRIRSPREAOJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-20-9-11-23(12-10-20)27-28-25(21(2)36-27)13-16-35-24-8-6-7-22(17-24)18-30(19-26(31)34-3)37(32,33)29-14-4-5-15-29/h6-12,17H,4-5,13-16,18-19H2,1-3H3.
What are the key properties of methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate?
methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate has a molecular weight of 527.64 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate is sourced from PubChem (CID 69363364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).