3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid

C26H37N5O5 — CID 71603862

IUPAC3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid
SMILESCCC1(CCC(=O)O)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C26H37N5O5/c1-3-26(10-8-23(32)33)11-14-31(15-12-26)24(34)22(16-19-4-6-21(36-2)7-5-19)30-25(35)28-13-9-20-17-27-18-29-20/h4-7,17-18,22H,3,8-16H2,1-2H3,(H,27,29)(H,32,33)(H2,28,30,35)
InChIKeySXCOUNOIPZNOSR-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.75
Rot. Bonds12

About 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid

3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid (PubChem CID 71603862) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid
PubChem CID71603862
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Name3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid
SMILESCCC1(CCC(=O)O)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C26H37N5O5/c1-3-26(10-8-23(32)33)11-14-31(15-12-26)24(34)22(16-19-4-6-21(36-2)7-5-19)30-25(35)28-13-9-20-17-27-18-29-20/h4-7,17-18,22H,3,8-16H2,1-2H3,(H,27,29)(H,32,33)(H2,28,30,35)
InChIKeySXCOUNOIPZNOSR-UHFFFAOYSA-N
XLogP2.75
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
CID 46196002
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-[2-(1H-imidazol-5-yl)ethyl]-3-[3-(4-methoxyphenyl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]urea
CID 46195446
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
2-acetamido-N-[1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 21303292
3-(1H-imidazol-5-yl)-N-[3-(4-methoxyphenyl)-1-oxo-1-(4-oxo-1-phenyl-3-propan-2-yl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl]propanamide
CID 76732489
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 46194552
N-[(2R)-1-(3-cyclobutyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 58357906
N-[1-[3-[(4-chlorophenyl)methyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 76732463
[4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate
CID 90146547
1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea
CID 46194722

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid (CID 71603862) is 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid is CCC1(CCC(=O)O)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1.
What is the InChIKey of 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid?
The InChIKey is SXCOUNOIPZNOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-3-26(10-8-23(32)33)11-14-31(15-12-26)24(34)22(16-19-4-6-21(36-2)7-5-19)30-25(35)28-13-9-20-17-27-18-29-20/h4-7,17-18,22H,3,8-16H2,1-2H3,(H,27,29)(H,32,33)(H2,28,30,35).
What are the key properties of 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid?
3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid has a molecular weight of 499.61 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 71603862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).