4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid

C28H39N5O4 — CID 88963775

IUPAC4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid
SMILESCCC1CC(C(=O)O)(C2CCCCC2)CCN1C(=O)C(NC(=O)NCCc1cnc[nH]1)c1ccccc1
InChIInChI=1S/C28H39N5O4/c1-2-23-17-28(26(35)36,21-11-7-4-8-12-21)14-16-33(23)25(34)24(20-9-5-3-6-10-20)32-27(37)30-15-13-22-18-29-19-31-22/h3,5-6,9-10,18-19,21,23-24H,2,4,7-8,11-17H2,1H3,(H,29,31)(H,35,36)(H2,30,32,37)
InChIKeyRIKMKLKGETUZIY-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.05
Rot. Bonds9

About 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid

4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid (PubChem CID 88963775) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid
PubChem CID88963775
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid
SMILESCCC1CC(C(=O)O)(C2CCCCC2)CCN1C(=O)C(NC(=O)NCCc1cnc[nH]1)c1ccccc1
InChIInChI=1S/C28H39N5O4/c1-2-23-17-28(26(35)36,21-11-7-4-8-12-21)14-16-33(23)25(34)24(20-9-5-3-6-10-20)32-27(37)30-15-13-22-18-29-19-31-22/h3,5-6,9-10,18-19,21,23-24H,2,4,7-8,11-17H2,1H3,(H,29,31)(H,35,36)(H2,30,32,37)
InChIKeyRIKMKLKGETUZIY-UHFFFAOYSA-N
XLogP4.05
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90122063
4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 46196003
1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46194062
1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46196004
1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
CID 88962106
(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 107567139
2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-6-methylbenzoic acid
CID 65231525
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894982
1-(2-ethylazetidin-1-yl)-3-(1H-imidazol-5-yl)propan-1-one
CID 138999835
1-[2-(1H-imidazol-5-yl)ethyl]-3-[3-(4-methoxyphenyl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]urea
CID 46195446
N-[2-(1H-imidazol-5-yl)ethyl]-2-[(3R)-3-phenylpiperidin-1-yl]acetamide
CID 97208705
4-[[2-(1H-imidazol-5-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529492

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid (CID 88963775) is 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid is CCC1CC(C(=O)O)(C2CCCCC2)CCN1C(=O)C(NC(=O)NCCc1cnc[nH]1)c1ccccc1.
What is the InChIKey of 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid?
The InChIKey is RIKMKLKGETUZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-2-23-17-28(26(35)36,21-11-7-4-8-12-21)14-16-33(23)25(34)24(20-9-5-3-6-10-20)32-27(37)30-15-13-22-18-29-19-31-22/h3,5-6,9-10,18-19,21,23-24H,2,4,7-8,11-17H2,1H3,(H,29,31)(H,35,36)(H2,30,32,37).
What are the key properties of 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid?
4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid has a molecular weight of 509.65 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 88963775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).