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

C30H39N3O7S — CID 66663731

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

5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid (PubChem CID 66663731) has the molecular formula C30H39N3O7S and a molecular weight of 585.72 g/mol. Its IUPAC name is 5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid
• PubChem CID: 66663731
• Molecular Formula: C30H39N3O7S
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.25
• IUPAC Name: 5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid
• SMILES: CCc1ccc(-c2oc3nc(CS(=O)(=O)NCCCC(C)(CCOC)C(=O)O)c(C4CC4)cc3c2C(=O)NC)cc1
• InChI: InChI=1S/C30H39N3O7S/c1-5-19-7-9-21(10-8-19)26-25(27(34)31-3)23-17-22(20-11-12-20)24(33-28(23)40-26)18-41(37,38)32-15-6-13-30(2,29(35)36)14-16-39-4/h7-10,17,20,32H,5-6,11-16,18H2,1-4H3,(H,31,34)(H,35,36)
• InChIKey: ASAAFCISZCLJEO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
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 5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid?

The IUPAC name of 5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid (CID 66663731) is 5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid.

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

The canonical SMILES for 5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid is CCc1ccc(-c2oc3nc(CS(=O)(=O)NCCCC(C)(CCOC)C(=O)O)c(C4CC4)cc3c2C(=O)NC)cc1.

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

The InChIKey is ASAAFCISZCLJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O7S/c1-5-19-7-9-21(10-8-19)26-25(27(34)31-3)23-17-22(20-11-12-20)24(33-28(23)40-26)18-41(37,38)32-15-6-13-30(2,29(35)36)14-16-39-4/h7-10,17,20,32H,5-6,11-16,18H2,1-4H3,(H,31,34)(H,35,36).

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

5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid has a molecular weight of 585.72 g/mol, XLogP of 4.62, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]-2-(2-methoxyethyl)-2-methylpentanoic acid is sourced from PubChem (CID 66663731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).