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

C27H33N4O6S- — CID 66664044

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

6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (PubChem CID 66664044) has the molecular formula C27H33N4O6S- and a molecular weight of 541.65 g/mol. Its IUPAC name is 6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
• PubChem CID: 66664044
• Molecular Formula: C27H33N4O6S-
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.21
• IUPAC Name: 6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCCNCCCC(=O)O)S(=O)[O-])c(C3CC3)cc12
• InChI: InChI=1S/C27H34N4O6S/c1-17-6-8-19(9-7-17)25-24(26(34)28-2)21-15-20(18-10-11-18)22(30-27(21)37-25)16-31(38(35)36)14-4-13-29-12-3-5-23(32)33/h6-9,15,18,29H,3-5,10-14,16H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)/p-1
• InChIKey: KBHZGCCWMUPOPQ-UHFFFAOYSA-M
• XLogP: 3.48
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (CID 66664044) is 6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.

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

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

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

The InChIKey is KBHZGCCWMUPOPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34N4O6S/c1-17-6-8-19(9-7-17)25-24(26(34)28-2)21-15-20(18-10-11-18)22(30-27(21)37-25)16-31(38(35)36)14-4-13-29-12-3-5-23(32)33/h6-9,15,18,29H,3-5,10-14,16H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)/p-1.

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

6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine has a molecular weight of 541.65 g/mol, XLogP of 3.48, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66664044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).