6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine

C28H32N3O7S- — CID 123173472

About 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine

6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (PubChem CID 123173472) has the molecular formula C28H32N3O7S- and a molecular weight of 554.65 g/mol. Its IUPAC name is 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
• PubChem CID: 123173472
• Molecular Formula: C28H32N3O7S-
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.20
• IUPAC Name: 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCCCC(C(C)=O)C(=O)O)S(=O)[O-])c(C3CC3)cc12
• InChI: InChI=1S/C28H33N3O7S/c1-16-7-9-19(10-8-16)25-24(26(33)29-3)22-14-21(18-11-12-18)23(30-27(22)38-25)15-31(39(36)37)13-5-4-6-20(17(2)32)28(34)35/h7-10,14,18,20H,4-6,11-13,15H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/p-1
• InChIKey: FHUGARYWWOWTHE-UHFFFAOYSA-M
• XLogP: 4.10
• TPSA: 152.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

The IUPAC name of 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (CID 123173472) is 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.

What is the SMILES notation for 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

The canonical SMILES for 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCCCC(C(C)=O)C(=O)O)S(=O)[O-])c(C3CC3)cc12.

What is the InChIKey of 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

The InChIKey is FHUGARYWWOWTHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33N3O7S/c1-16-7-9-19(10-8-16)25-24(26(33)29-3)22-14-21(18-11-12-18)23(30-27(22)38-25)15-31(39(36)37)13-5-4-6-20(17(2)32)28(34)35/h7-10,14,18,20H,4-6,11-13,15H2,1-3H3,(H,29,33)(H,34,35)(H,36,37)/p-1.

What are the key properties of 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine has a molecular weight of 554.65 g/mol, XLogP of 4.10, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine is sourced from PubChem (CID 123173472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).