2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid

C23H28ClN3O9 — CID 134274258

About 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid

2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid (PubChem CID 134274258) has the molecular formula C23H28ClN3O9 and a molecular weight of 525.94 g/mol. Its IUPAC name is 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid
• PubChem CID: 134274258
• Molecular Formula: C23H28ClN3O9
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid
• SMILES: CC(O)(COC(C(=O)O)C(O)C(=O)O)CN1CC2C(CNC(=O)c3cc(Cl)c(N)c4ccoc34)C2C1
• InChI: InChI=1S/C23H28ClN3O9/c1-23(34,9-36-19(22(32)33)17(28)21(30)31)8-27-6-13-12(14(13)7-27)5-26-20(29)11-4-15(24)16(25)10-2-3-35-18(10)11/h2-4,12-14,17,19,28,34H,5-9,25H2,1H3,(H,26,29)(H,30,31)(H,32,33)
• InChIKey: JPLUYZGOTUDMFJ-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 195.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid?

The IUPAC name of 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid (CID 134274258) is 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid.

What is the SMILES notation for 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid?

The canonical SMILES for 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid is CC(O)(COC(C(=O)O)C(O)C(=O)O)CN1CC2C(CNC(=O)c3cc(Cl)c(N)c4ccoc34)C2C1.

What is the InChIKey of 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid?

The InChIKey is JPLUYZGOTUDMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O9/c1-23(34,9-36-19(22(32)33)17(28)21(30)31)8-27-6-13-12(14(13)7-27)5-26-20(29)11-4-15(24)16(25)10-2-3-35-18(10)11/h2-4,12-14,17,19,28,34H,5-9,25H2,1H3,(H,26,29)(H,30,31)(H,32,33).

What are the key properties of 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid?

2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid has a molecular weight of 525.94 g/mol, XLogP of 0.24, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid is sourced from PubChem (CID 134274258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).