3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid

C29H48N2O6 — CID 91225037

IUPAC3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCNC(=O)C1C2C=CC(C2)C1C(=O)O.CC(C)CCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H23NO3.C14H25NO3/c1-9(2)4-3-7-16-14(17)12-10-5-6-11(8-10)13(12)15(18)19;1-10(2)6-5-9-15-13(16)11-7-3-4-8-12(11)14(17)18/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,16,17)(H,18,19);10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKCWBBANLRWJKJM-UHFFFAOYSA-N
MW520.71 g/mol
LogP4.49
Rot. Bonds12

About 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid

3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 91225037) has the molecular formula C29H48N2O6 and a molecular weight of 520.71 g/mol. Its IUPAC name is 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID91225037
Molecular FormulaC29H48N2O6
Molecular Weight520.71 g/mol
Exact Mass520.35
IUPAC Name3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCNC(=O)C1C2C=CC(C2)C1C(=O)O.CC(C)CCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H23NO3.C14H25NO3/c1-9(2)4-3-7-16-14(17)12-10-5-6-11(8-10)13(12)15(18)19;1-10(2)6-5-9-15-13(16)11-7-3-4-8-12(11)14(17)18/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,16,17)(H,18,19);10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKCWBBANLRWJKJM-UHFFFAOYSA-N
XLogP4.49
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-hydroxy-4-methylpentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106155572
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 48913394
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61403958
3-(2-cyclohexylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60919439
3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166567621
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113449938

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid (CID 91225037) is 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid is CC(C)CCCNC(=O)C1C2C=CC(C2)C1C(=O)O.CC(C)CCCNC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is KCWBBANLRWJKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.C14H25NO3/c1-9(2)4-3-7-16-14(17)12-10-5-6-11(8-10)13(12)15(18)19;1-10(2)6-5-9-15-13(16)11-7-3-4-8-12(11)14(17)18/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,16,17)(H,18,19);10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid?
3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 520.71 g/mol, XLogP of 4.49, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-(4-methylpentylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91225037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).