ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate

C29H37N3O8S2 — CID 58052450

About ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate

ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate (PubChem CID 58052450) has the molecular formula C29H37N3O8S2 and a molecular weight of 619.76 g/mol. Its IUPAC name is ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate.

Molecular Properties

• Compound Name: ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate
• PubChem CID: 58052450
• Molecular Formula: C29H37N3O8S2
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.20
• IUPAC Name: ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate
• SMILES: CCOC(=O)C(CCCCN(c1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O)S(C)(=O)=O
• InChI: InChI=1S/C29H37N3O8S2/c1-6-39-29(34)23(41(4,35)36)9-7-8-16-32(42(5,37)38)26-21(19-14-15-19)17-22-24(27(33)30-3)25(40-28(22)31-26)20-12-10-18(2)11-13-20/h10-13,17,19,23H,6-9,14-16H2,1-5H3,(H,30,33)
• InChIKey: MNANJIZMZWCGJI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 152.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate?

The IUPAC name of ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate (CID 58052450) is ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate.

What is the SMILES notation for ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate?

The canonical SMILES for ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate is CCOC(=O)C(CCCCN(c1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O)S(C)(=O)=O.

What is the InChIKey of ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate?

The InChIKey is MNANJIZMZWCGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8S2/c1-6-39-29(34)23(41(4,35)36)9-7-8-16-32(42(5,37)38)26-21(19-14-15-19)17-22-24(27(33)30-3)25(40-28(22)31-26)20-12-10-18(2)11-13-20/h10-13,17,19,23H,6-9,14-16H2,1-5H3,(H,30,33).

What are the key properties of ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate?

ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate has a molecular weight of 619.76 g/mol, XLogP of 3.95, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methylsulfonylhexanoate is sourced from PubChem (CID 58052450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).