3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H26N2O8 — CID 5154795

About 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 5154795) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 5154795
• Molecular Formula: C21H26N2O8
• Molecular Weight: 434.45 g/mol
• Exact Mass: 434.17
• IUPAC Name: 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: CC(C)(CNC(=O)C1C2C=CC(O2)C1C(=O)O)CNC(=O)C1C2C=CC(O2)C1C(=O)O
• InChI: InChI=1S/C21H26N2O8/c1-21(2,7-22-17(24)13-9-3-5-11(30-9)15(13)19(26)27)8-23-18(25)14-10-4-6-12(31-10)16(14)20(28)29/h3-6,9-16H,7-8H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)
• InChIKey: QWMGNTNFYJDLCH-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.45
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 5154795) is 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(CNC(=O)C1C2C=CC(O2)C1C(=O)O)CNC(=O)C1C2C=CC(O2)C1C(=O)O.

What is the InChIKey of 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is QWMGNTNFYJDLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-21(2,7-22-17(24)13-9-3-5-11(30-9)15(13)19(26)27)8-23-18(25)14-10-4-6-12(31-10)16(14)20(28)29/h3-6,9-16H,7-8H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29).

What are the key properties of 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of -0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-2,2-dimethylpropyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 5154795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).