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

C27H33N3O6S — CID 90893209

IUPACmethyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate
SMILESCOC(=O)CN(C(C)c1cccc(OCc2nc(-c3ccccc3C)oc2C)c1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C27H33N3O6S/c1-19-10-5-6-13-24(19)27-28-25(21(3)36-27)18-35-23-12-9-11-22(16-23)20(2)30(17-26(31)34-4)37(32,33)29-14-7-8-15-29/h5-6,9-13,16,20H,7-8,14-15,17-18H2,1-4H3
InChIKeyBXFPVBVHXHVZLP-UHFFFAOYSA-N
MW527.64 g/mol
LogP4.41
Rot. Bonds10

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

methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate (PubChem CID 90893209) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate
PubChem CID90893209
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC Namemethyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate
SMILESCOC(=O)CN(C(C)c1cccc(OCc2nc(-c3ccccc3C)oc2C)c1)S(=O)(=O)N1CCCC1
InChIInChI=1S/C27H33N3O6S/c1-19-10-5-6-13-24(19)27-28-25(21(3)36-27)18-35-23-12-9-11-22(16-23)20(2)30(17-26(31)34-4)37(32,33)29-14-7-8-15-29/h5-6,9-13,16,20H,7-8,14-15,17-18H2,1-4H3
InChIKeyBXFPVBVHXHVZLP-UHFFFAOYSA-N
XLogP4.41
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate?
The IUPAC name of methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate (CID 90893209) is methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate.
What is the SMILES notation for methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate?
The canonical SMILES for methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate is COC(=O)CN(C(C)c1cccc(OCc2nc(-c3ccccc3C)oc2C)c1)S(=O)(=O)N1CCCC1.
What is the InChIKey of methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate?
The InChIKey is BXFPVBVHXHVZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-19-10-5-6-13-24(19)27-28-25(21(3)36-27)18-35-23-12-9-11-22(16-23)20(2)30(17-26(31)34-4)37(32,33)29-14-7-8-15-29/h5-6,9-13,16,20H,7-8,14-15,17-18H2,1-4H3.
What are the key properties of methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate?
methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate has a molecular weight of 527.64 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetate is sourced from PubChem (CID 90893209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).