(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid

C28H41NO7 — CID 163204279

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid
SMILESC=CCOCCCOc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H41NO7/c1-4-15-35-16-10-17-36-24-19-21(18-23(33-2)26(24)34-3)25(20-11-6-5-7-12-20)27(30)29-14-9-8-13-22(29)28(31)32/h4,18-20,22,25H,1,5-17H2,2-3H3,(H,31,32)/t22-,25-/m0/s1
InChIKeyPWGLHTRVKIDFLG-DHLKQENFSA-N
MW503.64 g/mol
LogP4.80
Rot. Bonds13

About (2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid

(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid (PubChem CID 163204279) has the molecular formula C28H41NO7 and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid
PubChem CID163204279
Molecular FormulaC28H41NO7
Molecular Weight503.64 g/mol
Exact Mass503.29
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid
SMILESC=CCOCCCOc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O)C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H41NO7/c1-4-15-35-16-10-17-36-24-19-21(18-23(33-2)26(24)34-3)25(20-11-6-5-7-12-20)27(30)29-14-9-8-13-22(29)28(31)32/h4,18-20,22,25H,1,5-17H2,2-3H3,(H,31,32)/t22-,25-/m0/s1
InChIKeyPWGLHTRVKIDFLG-DHLKQENFSA-N
XLogP4.80
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
[(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
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146233294
(2S)-N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216579
cyclopent-3-en-1-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595231
(2R)-2-[[1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carbonyl]amino]pentanediamide
CID 144808923
1-hydroxypropan-2-yl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxylate
CID 122595236
(2S)-N-(1-carbamoylcyclobutyl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 146216586
(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid
CID 90842093
(2S)-N-[(2R)-1-amino-1-oxobutan-2-yl]-1-[(2S)-2-cyclohexyl-2-(3,4-dimethoxy-5-methylphenyl)acetyl]piperidine-2-carboxamide
CID 122595196
N-(4-carbamoyloxan-4-yl)-1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide
CID 123736347

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid (CID 163204279) is (2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid is C=CCOCCCOc1cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O)C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid?
The InChIKey is PWGLHTRVKIDFLG-DHLKQENFSA-N. The full InChI is InChI=1S/C28H41NO7/c1-4-15-35-16-10-17-36-24-19-21(18-23(33-2)26(24)34-3)25(20-11-6-5-7-12-20)27(30)29-14-9-8-13-22(29)28(31)32/h4,18-20,22,25H,1,5-17H2,2-3H3,(H,31,32)/t22-,25-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid?
(2S)-1-[(2S)-2-cyclohexyl-2-[3,4-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 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-dimethoxy-5-(3-prop-2-enoxypropoxy)phenyl]acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 163204279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).