1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid

C28H51NO3 — CID 22799867

IUPAC1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C28H51NO3/c1-2-3-4-5-6-10-16-24-18-15-19-25(24)17-11-7-8-12-20-26(30)29-23-28(27(31)32)21-13-9-14-22-28/h24-25H,2-23H2,1H3,(H,29,30)(H,31,32)/t24-,25-/m0/s1
InChIKeyDDPAGGQPGNEXQX-DQEYMECFSA-N
MW449.72 g/mol
LogP7.65
Rot. Bonds17

About 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid

1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 22799867) has the molecular formula C28H51NO3 and a molecular weight of 449.72 g/mol. Its IUPAC name is 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID22799867
Molecular FormulaC28H51NO3
Molecular Weight449.72 g/mol
Exact Mass449.39
IUPAC Name1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C28H51NO3/c1-2-3-4-5-6-10-16-24-18-15-19-25(24)17-11-7-8-12-20-26(30)29-23-28(27(31)32)21-13-9-14-22-28/h24-25H,2-23H2,1H3,(H,29,30)(H,31,32)/t24-,25-/m0/s1
InChIKeyDDPAGGQPGNEXQX-DQEYMECFSA-N
XLogP7.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[(4-cyclohexylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81361691
1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544296
1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443463
N-[(1-hydroxycyclobutyl)methyl]nonanamide
CID 115668880
1-[(6-acetamidohexanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81361686
1-[(4-methylsulfonylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120543941
3-(2-octylcyclopentyl)propanoic acid
CID 57357948
N-[[1-(chloromethyl)cyclohexyl]methyl]decanamide
CID 103969577
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
1-[(5-aminopentanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445879

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 22799867) is 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid is CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DDPAGGQPGNEXQX-DQEYMECFSA-N. The full InChI is InChI=1S/C28H51NO3/c1-2-3-4-5-6-10-16-24-18-15-19-25(24)17-11-7-8-12-20-26(30)29-23-28(27(31)32)21-13-9-14-22-28/h24-25H,2-23H2,1H3,(H,29,30)(H,31,32)/t24-,25-/m0/s1.
What are the key properties of 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 449.72 g/mol, XLogP of 7.65, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(1S,2S)-2-octylcyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22799867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).