3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

C34H55N3O9 — CID 91600371

IUPAC3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCN(C)C(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H30N2O4.C17H25NO5/c1-5-17(2,3)16(23)18-10-11-19(4)14(20)12-8-6-7-9-13(12)15(21)22;1-4-17(2,3)16(22)18-7-8-23-15(21)13-11-6-5-10(9-11)12(13)14(19)20/h12-13H,5-11H2,1-4H3,(H,18,23)(H,21,22);5-6,10-13H,4,7-9H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyGEKKUQVUVJVSDN-UHFFFAOYSA-N
MW649.83 g/mol
LogP3.49
Rot. Bonds14

About 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 91600371) has the molecular formula C34H55N3O9 and a molecular weight of 649.83 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID91600371
Molecular FormulaC34H55N3O9
Molecular Weight649.83 g/mol
Exact Mass649.39
IUPAC Name3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCN(C)C(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H30N2O4.C17H25NO5/c1-5-17(2,3)16(23)18-10-11-19(4)14(20)12-8-6-7-9-13(12)15(21)22;1-4-17(2,3)16(22)18-7-8-23-15(21)13-11-6-5-10(9-11)12(13)14(19)20/h12-13H,5-11H2,1-4H3,(H,18,23)(H,21,22);5-6,10-13H,4,7-9H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyGEKKUQVUVJVSDN-UHFFFAOYSA-N
XLogP3.49
TPSA179.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.83
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 91600371) is 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)NCCN(C)C(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)NCCOC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is GEKKUQVUVJVSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4.C17H25NO5/c1-5-17(2,3)16(23)18-10-11-19(4)14(20)12-8-6-7-9-13(12)15(21)22;1-4-17(2,3)16(22)18-7-8-23-15(21)13-11-6-5-10(9-11)12(13)14(19)20/h12-13H,5-11H2,1-4H3,(H,18,23)(H,21,22);5-6,10-13H,4,7-9H2,1-3H3,(H,18,22)(H,19,20).
What are the key properties of 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 649.83 g/mol, XLogP of 3.49, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;2-[2-(2,2-dimethylbutanoylamino)ethyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91600371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).