6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid

C29H37N3O7S — CID 76679467

About 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid

6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid (PubChem CID 76679467) has the molecular formula C29H37N3O7S and a molecular weight of 571.70 g/mol. Its IUPAC name is 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid.

Molecular Properties

• Compound Name: 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid
• PubChem CID: 76679467
• Molecular Formula: C29H37N3O7S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.24
• IUPAC Name: 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid
• SMILES: CCc1ccc(-c2oc3nc(N(CCCCC(COC)C(=O)O)S(C)(=O)=O)c(C4CC4)cc3c2C(=O)NC)cc1
• InChI: InChI=1S/C29H37N3O7S/c1-5-18-9-11-20(12-10-18)25-24(27(33)30-2)23-16-22(19-13-14-19)26(31-28(23)39-25)32(40(4,36)37)15-7-6-8-21(17-38-3)29(34)35/h9-12,16,19,21H,5-8,13-15,17H2,1-4H3,(H,30,33)(H,34,35)
• InChIKey: COPUCVCRWHNOSV-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 139.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid?

The IUPAC name of 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid (CID 76679467) is 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid.

What is the SMILES notation for 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid?

The canonical SMILES for 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid is CCc1ccc(-c2oc3nc(N(CCCCC(COC)C(=O)O)S(C)(=O)=O)c(C4CC4)cc3c2C(=O)NC)cc1.

What is the InChIKey of 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid?

The InChIKey is COPUCVCRWHNOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7S/c1-5-18-9-11-20(12-10-18)25-24(27(33)30-2)23-16-22(19-13-14-19)26(31-28(23)39-25)32(40(4,36)37)15-7-6-8-21(17-38-3)29(34)35/h9-12,16,19,21H,5-8,13-15,17H2,1-4H3,(H,30,33)(H,34,35).

What are the key properties of 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid?

6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid has a molecular weight of 571.70 g/mol, XLogP of 4.58, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-(methoxymethyl)hexanoic acid is sourced from PubChem (CID 76679467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).