(2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate

C26H26N2O8S — CID 5161036

IUPAC(2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate
SMILESCOc1ccc(N(C(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)S(C)(=O)=O)c(OC)n1
InChIInChI=1S/C26H26N2O8S/c1-34-21-15-14-20(26(27-21)35-2)28(37(3,32)33)22(29)16-17-23(30)36-25(19-12-8-5-9-13-19)24(31)18-10-6-4-7-11-18/h4-15,25H,16-17H2,1-3H3
InChIKeyHUEDUNJJBRPJEE-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.34
Rot. Bonds11

About (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate

(2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate (PubChem CID 5161036) has the molecular formula C26H26N2O8S and a molecular weight of 526.57 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate
PubChem CID5161036
Molecular FormulaC26H26N2O8S
Molecular Weight526.57 g/mol
Exact Mass526.14
IUPAC Name(2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate
SMILESCOc1ccc(N(C(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)S(C)(=O)=O)c(OC)n1
InChIInChI=1S/C26H26N2O8S/c1-34-21-15-14-20(26(27-21)35-2)28(37(3,32)33)22(29)16-17-23(30)36-25(19-12-8-5-9-13-19)24(31)18-10-6-4-7-11-18/h4-15,25H,16-17H2,1-3H3
InChIKeyHUEDUNJJBRPJEE-UHFFFAOYSA-N
XLogP3.34
TPSA129.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate (CID 5161036) is (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate is COc1ccc(N(C(=O)CCC(=O)OC(C(=O)c2ccccc2)c2ccccc2)S(C)(=O)=O)c(OC)n1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate?
The InChIKey is HUEDUNJJBRPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O8S/c1-34-21-15-14-20(26(27-21)35-2)28(37(3,32)33)22(29)16-17-23(30)36-25(19-12-8-5-9-13-19)24(31)18-10-6-4-7-11-18/h4-15,25H,16-17H2,1-3H3.
What are the key properties of (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate?
(2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate has a molecular weight of 526.57 g/mol, XLogP of 3.34, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 5161036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).