2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate

C49H66N4O8S — CID 161374876

IUPAC2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Cc2ccc(N)c(C3CCCCC3)n2)c(C)c1C.Cc1cc(OCC(=O)O)c(C)c(C)c1Cc1ccc(NS(C)(=O)=O)c(C2CCCCC2)n1
InChIInChI=1S/C25H34N2O3.C24H32N2O5S/c1-5-29-24(28)15-30-23-13-16(2)21(17(3)18(23)4)14-20-11-12-22(26)25(27-20)19-9-7-6-8-10-19;1-15-12-22(31-14-23(27)28)17(3)16(2)20(15)13-19-10-11-21(26-32(4,29)30)24(25-19)18-8-6-5-7-9-18/h11-13,19H,5-10,14-15,26H2,1-4H3;10-12,18,26H,5-9,13-14H2,1-4H3,(H,27,28)
InChIKeyVQYCONYILJYGRH-UHFFFAOYSA-N
MW871.15 g/mol
LogP9.65
Rot. Bonds15

About 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate

2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate (PubChem CID 161374876) has the molecular formula C49H66N4O8S and a molecular weight of 871.15 g/mol. Its IUPAC name is 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate
PubChem CID161374876
Molecular FormulaC49H66N4O8S
Molecular Weight871.15 g/mol
Exact Mass870.46
IUPAC Name2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Cc2ccc(N)c(C3CCCCC3)n2)c(C)c1C.Cc1cc(OCC(=O)O)c(C)c(C)c1Cc1ccc(NS(C)(=O)=O)c(C2CCCCC2)n1
InChIInChI=1S/C25H34N2O3.C24H32N2O5S/c1-5-29-24(28)15-30-23-13-16(2)21(17(3)18(23)4)14-20-11-12-22(26)25(27-20)19-9-7-6-8-10-19;1-15-12-22(31-14-23(27)28)17(3)16(2)20(15)13-19-10-11-21(26-32(4,29)30)24(25-19)18-8-6-5-7-9-18/h11-13,19H,5-10,14-15,26H2,1-4H3;10-12,18,26H,5-9,13-14H2,1-4H3,(H,27,28)
InChIKeyVQYCONYILJYGRH-UHFFFAOYSA-N
XLogP9.65
TPSA180.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.15
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate?
The IUPAC name of 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate (CID 161374876) is 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate.
What is the SMILES notation for 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate?
The canonical SMILES for 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate is CCOC(=O)COc1cc(C)c(Cc2ccc(N)c(C3CCCCC3)n2)c(C)c1C.Cc1cc(OCC(=O)O)c(C)c(C)c1Cc1ccc(NS(C)(=O)=O)c(C2CCCCC2)n1.
What is the InChIKey of 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate?
The InChIKey is VQYCONYILJYGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3.C24H32N2O5S/c1-5-29-24(28)15-30-23-13-16(2)21(17(3)18(23)4)14-20-11-12-22(26)25(27-20)19-9-7-6-8-10-19;1-15-12-22(31-14-23(27)28)17(3)16(2)20(15)13-19-10-11-21(26-32(4,29)30)24(25-19)18-8-6-5-7-9-18/h11-13,19H,5-10,14-15,26H2,1-4H3;10-12,18,26H,5-9,13-14H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate?
2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate has a molecular weight of 871.15 g/mol, XLogP of 9.65, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-cyclohexyl-5-(methanesulfonamido)-2-pyridinyl]methyl]-2,3,5-trimethylphenoxy]acetic acid;ethyl 2-[4-[(5-amino-6-cyclohexyl-2-pyridinyl)methyl]-2,3,5-trimethylphenoxy]acetate is sourced from PubChem (CID 161374876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).