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

C25H40N2O6 — CID 159222564

IUPAC(2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid
SMILESCC1CCC(n2cnc(C[C@H](CCCCC(=O)OC(C)OC(=O)C(C)(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C25H40N2O6/c1-17-10-12-21(13-11-17)27-15-20(26-16-27)14-19(23(29)30)8-6-7-9-22(28)32-18(2)33-24(31)25(3,4)5/h15-19,21H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,21?/m0/s1
InChIKeyKRWNTMXEUWBVQR-FCOWATRHSA-N
MW464.60 g/mol
LogP4.92
Rot. Bonds11

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

(2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid (PubChem CID 159222564) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is (2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid
PubChem CID159222564
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name(2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid
SMILESCC1CCC(n2cnc(C[C@H](CCCCC(=O)OC(C)OC(=O)C(C)(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C25H40N2O6/c1-17-10-12-21(13-11-17)27-15-20(26-16-27)14-19(23(29)30)8-6-7-9-22(28)32-18(2)33-24(31)25(3,4)5/h15-19,21H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,21?/m0/s1
InChIKeyKRWNTMXEUWBVQR-FCOWATRHSA-N
XLogP4.92
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.92
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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Related Compounds

(2S)-7-(2,2-dimethylpropanoyloxymethoxy)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid
CID 160952016
2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
CID 53464264
(2R)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 71222838
5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
CID 137456354
(2S)-7-(1-acetyloxyethoxy)-2-(4,5-dihydroimidazo[1,5-a]quinolin-3-ylmethyl)-7-oxoheptanoic acid
CID 58419296
2-amino-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
CID 71225120
(2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
CID 130221725
[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate
CID 159609308
ethyl 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hex-2-enoate
CID 71225689
3-(1-cycloheptylimidazol-4-yl)propanoic acid
CID 82476450
(4S)-4-[(1-methylimidazol-4-yl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 159086676
1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate
CID 25155293

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid?
The IUPAC name of (2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid (CID 159222564) is (2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid.
What is the SMILES notation for (2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid?
The canonical SMILES for (2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid is CC1CCC(n2cnc(C[C@H](CCCCC(=O)OC(C)OC(=O)C(C)(C)C)C(=O)O)c2)CC1.
What is the InChIKey of (2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid?
The InChIKey is KRWNTMXEUWBVQR-FCOWATRHSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-17-10-12-21(13-11-17)27-15-20(26-16-27)14-19(23(29)30)8-6-7-9-22(28)32-18(2)33-24(31)25(3,4)5/h15-19,21H,6-14H2,1-5H3,(H,29,30)/t17?,18?,19-,21?/m0/s1.
What are the key properties of (2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid?
(2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid has a molecular weight of 464.60 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[1-(2,2-dimethylpropanoyloxy)ethoxy]-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-7-oxoheptanoic acid is sourced from PubChem (CID 159222564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).