methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate

C29H35N3O5 — CID 69032612

IUPACmethyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)c(-c3cc(C(=O)NCC(C)(C)C)on3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H35N3O5/c1-17-9-10-21(14-22(17)23-15-24(37-32-23)26(34)30-16-28(2,3)4)31-25(33)18-11-19(27(35)36-8)13-20(12-18)29(5,6)7/h9-15H,16H2,1-8H3,(H,30,34)(H,31,33)
InChIKeyGAZRAABBJFZYBK-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.76
Rot. Bonds6

About methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate

methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate (PubChem CID 69032612) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate
PubChem CID69032612
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Namemethyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)c(-c3cc(C(=O)NCC(C)(C)C)on3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H35N3O5/c1-17-9-10-21(14-22(17)23-15-24(37-32-23)26(34)30-16-28(2,3)4)31-25(33)18-11-19(27(35)36-8)13-20(12-18)29(5,6)7/h9-15H,16H2,1-8H3,(H,30,34)(H,31,33)
InChIKeyGAZRAABBJFZYBK-UHFFFAOYSA-N
XLogP5.76
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate (CID 69032612) is methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2ccc(C)c(-c3cc(C(=O)NCC(C)(C)C)on3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate?
The InChIKey is GAZRAABBJFZYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-17-9-10-21(14-22(17)23-15-24(37-32-23)26(34)30-16-28(2,3)4)31-25(33)18-11-19(27(35)36-8)13-20(12-18)29(5,6)7/h9-15H,16H2,1-8H3,(H,30,34)(H,31,33).
What are the key properties of methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate?
methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate has a molecular weight of 505.62 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate is sourced from PubChem (CID 69032612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).