1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid

C31H60N2O3 — CID 175819564

IUPAC1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid
SMILESCCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCNC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C31H60N2O3/c1-6-12-25(2)15-9-16-26(3)13-7-8-14-27(4)17-10-18-28(5)19-11-22-32-31(36)33-23-20-29(21-24-33)30(34)35/h25-29H,6-24H2,1-5H3,(H,32,36)(H,34,35)
InChIKeyOAPJPFNKDKQJBF-UHFFFAOYSA-N
MW508.83 g/mol
LogP8.52
Rot. Bonds20

About 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid

1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 175819564) has the molecular formula C31H60N2O3 and a molecular weight of 508.83 g/mol. Its IUPAC name is 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID175819564
Molecular FormulaC31H60N2O3
Molecular Weight508.83 g/mol
Exact Mass508.46
IUPAC Name1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid
SMILESCCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCNC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C31H60N2O3/c1-6-12-25(2)15-9-16-26(3)13-7-8-14-27(4)17-10-18-28(5)19-11-22-32-31(36)33-23-20-29(21-24-33)30(34)35/h25-29H,6-24H2,1-5H3,(H,32,36)(H,34,35)
InChIKeyOAPJPFNKDKQJBF-UHFFFAOYSA-N
XLogP8.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(heptan-2-ylcarbamoyl)piperidine-4-carboxylic acid
CID 61465992
1-(3-ethoxypropylcarbamoyl)piperidine-4-carboxylic acid
CID 43318547
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
1-(2-propan-2-yloxyethylcarbamoyl)piperidine-4-carboxylic acid
CID 113450641
5-[(4-carbamoylpiperidine-1-carbonyl)amino]-2-methylpentanoic acid
CID 104686059
1-(2-ethylhexylcarbamoyl)piperidine-4-carboxylic acid
CID 107817441
1-(3-cyclopentylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 106005313
1-(2-chloroethylcarbamoyl)piperidine-4-carboxylic acid
CID 16769941
2-methyl-5-[(4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 113440701
1-(2-methylpentanoyl)piperidine-4-carboxylic acid
CID 43209769
(3R)-1-(5-methylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 113287747
1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63958995

Frequently Asked Questions

What is the IUPAC name of 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid (CID 175819564) is 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid is CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCNC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is OAPJPFNKDKQJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N2O3/c1-6-12-25(2)15-9-16-26(3)13-7-8-14-27(4)17-10-18-28(5)19-11-22-32-31(36)33-23-20-29(21-24-33)30(34)35/h25-29H,6-24H2,1-5H3,(H,32,36)(H,34,35).
What are the key properties of 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid?
1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 508.83 g/mol, XLogP of 8.52, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,8,13,17-tetramethylicosylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 175819564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).