20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid

C29H52N2O6 — CID 70842054

IUPAC20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
SMILESC[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C29H52N2O6/c1-24(29(36)37)30-28(35)25-20-22-31(23-21-25)26(32)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-27(33)34/h24-25H,2-23H2,1H3,(H,30,35)(H,33,34)(H,36,37)/t24-/m1/s1
InChIKeyMFRNFCNXDSOVJR-XMMPIXPASA-N
MW524.74 g/mol
LogP5.92
Rot. Bonds22

About 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid

20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid (PubChem CID 70842054) has the molecular formula C29H52N2O6 and a molecular weight of 524.74 g/mol. Its IUPAC name is 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
PubChem CID70842054
Molecular FormulaC29H52N2O6
Molecular Weight524.74 g/mol
Exact Mass524.38
IUPAC Name20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
SMILESC[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C29H52N2O6/c1-24(29(36)37)30-28(35)25-20-22-31(23-21-25)26(32)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-27(33)34/h24-25H,2-23H2,1H3,(H,30,35)(H,33,34)(H,36,37)/t24-/m1/s1
InChIKeyMFRNFCNXDSOVJR-XMMPIXPASA-N
XLogP5.92
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 59616520
18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid
CID 70822915
22-[4-[[(1S)-1-carboxyethyl]carbamoyl]cyclohexyl]-20-oxodocosanoic acid
CID 157072693
2-[[1-(2-phenoxyacetyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119225453
6-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 119220092
(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348
20-[4-[[(1R)-1-carboxy-3-oxo-3-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 173031058
5-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)pentan-1-one
CID 103503955
methyl 1-(5-hydroxypentanoyl)piperidine-4-carboxylate
CID 79199255
5-(4-acetamidopiperidin-1-yl)-5-oxopentanoic acid
CID 113402147
7-amino-1-(4-propan-2-ylpiperidin-1-yl)heptan-1-one;hydrochloride
CID 119806012
2-(thiane-4-carbonylamino)propanoic acid
CID 119348546

Frequently Asked Questions

What is the IUPAC name of 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid?
The IUPAC name of 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid (CID 70842054) is 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid?
The canonical SMILES for 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid is C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.
What is the InChIKey of 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid?
The InChIKey is MFRNFCNXDSOVJR-XMMPIXPASA-N. The full InChI is InChI=1S/C29H52N2O6/c1-24(29(36)37)30-28(35)25-20-22-31(23-21-25)26(32)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-27(33)34/h24-25H,2-23H2,1H3,(H,30,35)(H,33,34)(H,36,37)/t24-/m1/s1.
What are the key properties of 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid?
20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid has a molecular weight of 524.74 g/mol, XLogP of 5.92, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid is sourced from PubChem (CID 70842054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).