methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate

C26H36N2O6S — CID 44552376

IUPACmethyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(CC2SC(=O)NC2=O)ccc1OCCN(C)C(=O)CCCCC1CCCCC1
InChIInChI=1S/C26H36N2O6S/c1-28(23(29)11-7-6-10-18-8-4-3-5-9-18)14-15-34-21-13-12-19(16-20(21)25(31)33-2)17-22-24(30)27-26(32)35-22/h12-13,16,18,22H,3-11,14-15,17H2,1-2H3,(H,27,30,32)
InChIKeyVUAKRNYHDHDPFP-UHFFFAOYSA-N
MW504.65 g/mol
LogP4.35
Rot. Bonds12

About methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate

methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate (PubChem CID 44552376) has the molecular formula C26H36N2O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate
PubChem CID44552376
Molecular FormulaC26H36N2O6S
Molecular Weight504.65 g/mol
Exact Mass504.23
IUPAC Namemethyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate
SMILESCOC(=O)c1cc(CC2SC(=O)NC2=O)ccc1OCCN(C)C(=O)CCCCC1CCCCC1
InChIInChI=1S/C26H36N2O6S/c1-28(23(29)11-7-6-10-18-8-4-3-5-9-18)14-15-34-21-13-12-19(16-20(21)25(31)33-2)17-22-24(30)27-26(32)35-22/h12-13,16,18,22H,3-11,14-15,17H2,1-2H3,(H,27,30,32)
InChIKeyVUAKRNYHDHDPFP-UHFFFAOYSA-N
XLogP4.35
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate?
The IUPAC name of methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate (CID 44552376) is methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate is COC(=O)c1cc(CC2SC(=O)NC2=O)ccc1OCCN(C)C(=O)CCCCC1CCCCC1.
What is the InChIKey of methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate?
The InChIKey is VUAKRNYHDHDPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6S/c1-28(23(29)11-7-6-10-18-8-4-3-5-9-18)14-15-34-21-13-12-19(16-20(21)25(31)33-2)17-22-24(30)27-26(32)35-22/h12-13,16,18,22H,3-11,14-15,17H2,1-2H3,(H,27,30,32).
What are the key properties of methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate?
methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate has a molecular weight of 504.65 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-cyclohexylpentanoyl(methyl)amino]ethoxy]-5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]benzoate is sourced from PubChem (CID 44552376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).