(2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid

C27H23Cl2N3O7S — CID 24798418

About (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid (PubChem CID 24798418) has the molecular formula C27H23Cl2N3O7S and a molecular weight of 604.47 g/mol. Its IUPAC name is (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid
• PubChem CID: 24798418
• Molecular Formula: C27H23Cl2N3O7S
• Molecular Weight: 604.47 g/mol
• Exact Mass: 603.06
• IUPAC Name: (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid
• SMILES: CS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)[C@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C27H23Cl2N3O7S/c1-40(37,38)32(21(27(35)36)12-23(30)33)13-14-3-2-4-15(9-14)16-5-7-19-22(10-16)39-26(24(19)31)25(34)18-8-6-17(28)11-20(18)29/h2-11,21H,12-13,31H2,1H3,(H2,30,33)(H,35,36)/t21-/m1/s1
• InChIKey: UIQRTGCXRYFWCF-OAQYLSRUSA-N
• XLogP: 4.31
• TPSA: 174.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.47
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid?

The IUPAC name of (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid (CID 24798418) is (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid.

What is the SMILES notation for (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid?

The canonical SMILES for (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid is CS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)[C@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid?

The InChIKey is UIQRTGCXRYFWCF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H23Cl2N3O7S/c1-40(37,38)32(21(27(35)36)12-23(30)33)13-14-3-2-4-15(9-14)16-5-7-19-22(10-16)39-26(24(19)31)25(34)18-8-6-17(28)11-20(18)29/h2-11,21H,12-13,31H2,1H3,(H2,30,33)(H,35,36)/t21-/m1/s1.

What are the key properties of (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid?

(2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid has a molecular weight of 604.47 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-amino-2-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 24798418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).