3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid

C23H40N4O5 — CID 139919241

IUPAC3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid
SMILESCCCCCC(C(=O)N1CCCCC1C(=O)NC)C(C(=O)O)N1CCCCC1C(=O)NC
InChIInChI=1S/C23H40N4O5/c1-4-5-6-11-16(22(30)27-15-10-8-13-18(27)21(29)25-3)19(23(31)32)26-14-9-7-12-17(26)20(28)24-2/h16-19H,4-15H2,1-3H3,(H,24,28)(H,25,29)(H,31,32)
InChIKeyKFPQADWAPMFZRZ-UHFFFAOYSA-N
MW452.60 g/mol
LogP1.36
Rot. Bonds10

About 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid

3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid (PubChem CID 139919241) has the molecular formula C23H40N4O5 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid.

Molecular Properties

Compound Name3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid
PubChem CID139919241
Molecular FormulaC23H40N4O5
Molecular Weight452.60 g/mol
Exact Mass452.30
IUPAC Name3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid
SMILESCCCCCC(C(=O)N1CCCCC1C(=O)NC)C(C(=O)O)N1CCCCC1C(=O)NC
InChIInChI=1S/C23H40N4O5/c1-4-5-6-11-16(22(30)27-15-10-8-13-18(27)21(29)25-3)19(23(31)32)26-14-9-7-12-17(26)20(28)24-2/h16-19H,4-15H2,1-3H3,(H,24,28)(H,25,29)(H,31,32)
InChIKeyKFPQADWAPMFZRZ-UHFFFAOYSA-N
XLogP1.36
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylcarbamoyl)piperidin-1-yl]pentanoic acid
CID 83041390
(2S)-2-[[2-(methylcarbamoyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 107145793
(2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide
CID 23520292
(2S)-1-[(2S)-1-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 155118953
N-methyl-1-(2-sulfanylpropanoyl)piperidine-2-carboxamide
CID 107026107
1-[(2R)-2-amino-3-methylbutanoyl]-N-methylpiperidine-2-carboxamide
CID 79013406
2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 114897714
1-(2-chloropropanoyl)-N-methylpiperidine-2-carboxamide
CID 60949285
1-(2-amino-4-methylsulfonylbutanoyl)-N-methylpiperidine-2-carboxamide
CID 60944712
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide
CID 23520183
ethyl 2-[2-(methylcarbamoyl)piperidin-1-yl]butanoate
CID 64663491

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid?
The IUPAC name of 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid (CID 139919241) is 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid.
What is the SMILES notation for 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid?
The canonical SMILES for 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid is CCCCCC(C(=O)N1CCCCC1C(=O)NC)C(C(=O)O)N1CCCCC1C(=O)NC.
What is the InChIKey of 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid?
The InChIKey is KFPQADWAPMFZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O5/c1-4-5-6-11-16(22(30)27-15-10-8-13-18(27)21(29)25-3)19(23(31)32)26-14-9-7-12-17(26)20(28)24-2/h16-19H,4-15H2,1-3H3,(H,24,28)(H,25,29)(H,31,32).
What are the key properties of 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid?
3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid has a molecular weight of 452.60 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylcarbamoyl)piperidine-1-carbonyl]-2-[2-(methylcarbamoyl)piperidin-1-yl]octanoic acid is sourced from PubChem (CID 139919241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).