(2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid

C24H38N2O6 — CID 160952016

IUPAC(2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid
SMILESCC1CCC(n2cnc(C[C@H](CCCCC(=O)OCOC(=O)C(C)(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C24H38N2O6/c1-17-9-11-20(12-10-17)26-14-19(25-15-26)13-18(22(28)29)7-5-6-8-21(27)31-16-32-23(30)24(2,3)4/h14-15,17-18,20H,5-13,16H2,1-4H3,(H,28,29)/t17?,18-,20?/m0/s1
InChIKeySVWPBLLCHSMFEU-FDYSRKEFSA-N
MW450.58 g/mol
LogP4.53
Rot. Bonds11

About (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid

(2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid (PubChem CID 160952016) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid
PubChem CID160952016
Molecular FormulaC24H38N2O6
Molecular Weight450.58 g/mol
Exact Mass450.27
IUPAC Name(2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid
SMILESCC1CCC(n2cnc(C[C@H](CCCCC(=O)OCOC(=O)C(C)(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C24H38N2O6/c1-17-9-11-20(12-10-17)26-14-19(25-15-26)13-18(22(28)29)7-5-6-8-21(27)31-16-32-23(30)24(2,3)4/h14-15,17-18,20H,5-13,16H2,1-4H3,(H,28,29)/t17?,18-,20?/m0/s1
InChIKeySVWPBLLCHSMFEU-FDYSRKEFSA-N
XLogP4.53
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid?
The IUPAC name of (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid (CID 160952016) is (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid.
What is the SMILES notation for (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid?
The canonical SMILES for (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid is CC1CCC(n2cnc(C[C@H](CCCCC(=O)OCOC(=O)C(C)(C)C)C(=O)O)c2)CC1.
What is the InChIKey of (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid?
The InChIKey is SVWPBLLCHSMFEU-FDYSRKEFSA-N. The full InChI is InChI=1S/C24H38N2O6/c1-17-9-11-20(12-10-17)26-14-19(25-15-26)13-18(22(28)29)7-5-6-8-21(27)31-16-32-23(30)24(2,3)4/h14-15,17-18,20H,5-13,16H2,1-4H3,(H,28,29)/t17?,18-,20?/m0/s1.
What are the key properties of (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid?
(2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid has a molecular weight of 450.58 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid is sourced from PubChem (CID 160952016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).