(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid

C25H37NO7 — CID 122584168

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid
SMILESCOc1cc([C@@H](C(=O)N2CCCC[C@@]2(C(=O)O)C(C)O)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H37NO7/c1-16(27)25(24(29)30)12-8-9-13-26(25)23(28)21(17-10-6-5-7-11-17)18-14-19(31-2)22(33-4)20(15-18)32-3/h14-17,21,27H,5-13H2,1-4H3,(H,29,30)/t16?,21-,25-/m0/s1
InChIKeyCFZSYHDHGVLCKY-GXRBQQLTSA-N
MW463.57 g/mol
LogP3.59
Rot. Bonds8

About (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid

(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid (PubChem CID 122584168) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid
PubChem CID122584168
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid
SMILESCOc1cc([C@@H](C(=O)N2CCCC[C@@]2(C(=O)O)C(C)O)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H37NO7/c1-16(27)25(24(29)30)12-8-9-13-26(25)23(28)21(17-10-6-5-7-11-17)18-14-19(31-2)22(33-4)20(15-18)32-3/h14-17,21,27H,5-13H2,1-4H3,(H,29,30)/t16?,21-,25-/m0/s1
InChIKeyCFZSYHDHGVLCKY-GXRBQQLTSA-N
XLogP3.59
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-pentan-3-ylpiperidine-2-carboxylic acid
CID 122583857
2-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 140744043
[(2S)-butan-2-yl] (2R)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 122584195
tert-butyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123462936
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
(2S)-N-(1-carbamoylcyclobutyl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216586
cyclohexyl-(3,4,5-trimethoxyphenyl)methanol
CID 63895814
(2S)-2-[1-[2-(2-methoxy-2-oxoethoxy)phenyl]propyl]-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylic acid
CID 175774106
(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216579
N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 123736347
(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid
CID 163204279
1-hydroxypropan-2-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595236

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid (CID 122584168) is (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid is COc1cc([C@@H](C(=O)N2CCCC[C@@]2(C(=O)O)C(C)O)C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid?
The InChIKey is CFZSYHDHGVLCKY-GXRBQQLTSA-N. The full InChI is InChI=1S/C25H37NO7/c1-16(27)25(24(29)30)12-8-9-13-26(25)23(28)21(17-10-6-5-7-11-17)18-14-19(31-2)22(33-4)20(15-18)32-3/h14-17,21,27H,5-13H2,1-4H3,(H,29,30)/t16?,21-,25-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid?
(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid has a molecular weight of 463.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]-2-(1-hydroxyethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122584168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).