(2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid

C45H74F3NO7 — CID 11388713

IUPAC(2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid
SMILESCCCCCC[C@H](C)CCCCCC[C@H](O)[C@@H](CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1C(=O)O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C45H74F3NO7/c1-4-5-6-18-27-36(2)28-19-15-16-22-32-39(50)40(56-43(54)44(55-3,45(46,47)48)37-29-20-17-21-30-37)33-23-13-11-9-7-8-10-12-14-24-34-41(51)49-35-26-25-31-38(49)42(52)53/h17,20-21,29-30,36,38-40,50H,4-16,18-19,22-28,31-35H2,1-3H3,(H,52,53)/t36-,38+,39-,40+,44+/m0/s1
InChIKeyXHOOBJMWMAHNTO-BNXBTVGZSA-N
MW798.08 g/mol
LogP11.46
Rot. Bonds31

About (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid

(2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid (PubChem CID 11388713) has the molecular formula C45H74F3NO7 and a molecular weight of 798.08 g/mol. Its IUPAC name is (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid
PubChem CID11388713
Molecular FormulaC45H74F3NO7
Molecular Weight798.08 g/mol
Exact Mass797.54
IUPAC Name(2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid
SMILESCCCCCC[C@H](C)CCCCCC[C@H](O)[C@@H](CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1C(=O)O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C45H74F3NO7/c1-4-5-6-18-27-36(2)28-19-15-16-22-32-39(50)40(56-43(54)44(55-3,45(46,47)48)37-29-20-17-21-30-37)33-23-13-11-9-7-8-10-12-14-24-34-41(51)49-35-26-25-31-38(49)42(52)53/h17,20-21,29-30,36,38-40,50H,4-16,18-19,22-28,31-35H2,1-3H3,(H,52,53)/t36-,38+,39-,40+,44+/m0/s1
InChIKeyXHOOBJMWMAHNTO-BNXBTVGZSA-N
XLogP11.46
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.08
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
1-decanoylazepane-2-carboxylic acid
CID 64558604
[(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10697920
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
methyl (2S)-1-[(14R,15R,22S)-22-methyl-14,15-disulfooxyoctacosanoyl]piperidine-2-carboxylate
CID 11377694
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
CID 160598111
CID 160598111
[(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10597935
[(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10693883
[(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10575830

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid (CID 11388713) is (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid is CCCCCC[C@H](C)CCCCCC[C@H](O)[C@@H](CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1C(=O)O)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid?
The InChIKey is XHOOBJMWMAHNTO-BNXBTVGZSA-N. The full InChI is InChI=1S/C45H74F3NO7/c1-4-5-6-18-27-36(2)28-19-15-16-22-32-39(50)40(56-43(54)44(55-3,45(46,47)48)37-29-20-17-21-30-37)33-23-13-11-9-7-8-10-12-14-24-34-41(51)49-35-26-25-31-38(49)42(52)53/h17,20-21,29-30,36,38-40,50H,4-16,18-19,22-28,31-35H2,1-3H3,(H,52,53)/t36-,38+,39-,40+,44+/m0/s1.
What are the key properties of (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid?
(2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid has a molecular weight of 798.08 g/mol, XLogP of 11.46, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(14R,15S,22S)-15-hydroxy-22-methyl-14-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctacosanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 11388713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).