20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid

C31H54N2O7 — CID 59616520

IUPAC20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
SMILESCC(=O)C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C31H54N2O7/c1-25(34)24-27(31(39)40)32-30(38)26-20-22-33(23-21-26)28(35)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-29(36)37/h26-27H,2-24H2,1H3,(H,32,38)(H,36,37)(H,39,40)/t27-/m1/s1
InChIKeyNUAYNLGRHRDUIY-HHHXNRCGSA-N
MW566.78 g/mol
LogP5.88
Rot. Bonds24

About 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid

20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid (PubChem CID 59616520) has the molecular formula C31H54N2O7 and a molecular weight of 566.78 g/mol. Its IUPAC name is 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
PubChem CID59616520
Molecular FormulaC31H54N2O7
Molecular Weight566.78 g/mol
Exact Mass566.39
IUPAC Name20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
SMILESCC(=O)C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C31H54N2O7/c1-25(34)24-27(31(39)40)32-30(38)26-20-22-33(23-21-26)28(35)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-29(36)37/h26-27H,2-24H2,1H3,(H,32,38)(H,36,37)(H,39,40)/t27-/m1/s1
InChIKeyNUAYNLGRHRDUIY-HHHXNRCGSA-N
XLogP5.88
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid with MolForge

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Related Compounds

18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid
CID 70822915
20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 70842054
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
2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid
CID 108792200
(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-5-amino-5-oxopentanoic acid
CID 61144342
2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid
CID 114212494
(2S)-4-amino-2-[(1-methylpiperidine-4-carbonyl)amino]-4-oxobutanoic acid
CID 110837241
(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 120615417
2-[(1-acetylpiperidine-4-carbonyl)amino]-4-methoxybutanoic acid
CID 62478946
2-(cyclobutanecarbonylamino)pentanedioic acid
CID 60657073
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
5-(4-acetamidopiperidin-1-yl)-5-oxopentanoic acid
CID 113402147

Frequently Asked Questions

What is the IUPAC name of 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid?
The IUPAC name of 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid (CID 59616520) is 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid?
The canonical SMILES for 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid is CC(=O)C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.
What is the InChIKey of 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid?
The InChIKey is NUAYNLGRHRDUIY-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H54N2O7/c1-25(34)24-27(31(39)40)32-30(38)26-20-22-33(23-21-26)28(35)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-29(36)37/h26-27H,2-24H2,1H3,(H,32,38)(H,36,37)(H,39,40)/t27-/m1/s1.
What are the key properties of 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid?
20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid has a molecular weight of 566.78 g/mol, XLogP of 5.88, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid is sourced from PubChem (CID 59616520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).