2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid

C22H27BCl2N2O8 — CID 158156471

About 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid

2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid (PubChem CID 158156471) has the molecular formula C22H27BCl2N2O8 and a molecular weight of 529.18 g/mol. Its IUPAC name is 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid
• PubChem CID: 158156471
• Molecular Formula: C22H27BCl2N2O8
• Molecular Weight: 529.18 g/mol
• Exact Mass: 528.12
• IUPAC Name: 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid
• SMILES: CNC(=O)[C@@]1(CC(=O)O)CC(=O)OB([C@@H](CC(=O)CNC(=O)c2cc(Cl)ccc2Cl)CC(C)C)O1
• InChI: InChI=1S/C22H27BCl2N2O8/c1-12(2)6-13(7-15(28)11-27-20(32)16-8-14(24)4-5-17(16)25)23-34-19(31)10-22(35-23,9-18(29)30)21(33)26-3/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,26,33)(H,27,32)(H,29,30)/t13-,22-/m1/s1
• InChIKey: FVTDGLPITVDAEM-MCMMXHMISA-N
• XLogP: 2.51
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.18
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid?

The IUPAC name of 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid (CID 158156471) is 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid?

The canonical SMILES for 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid is CNC(=O)[C@@]1(CC(=O)O)CC(=O)OB([C@@H](CC(=O)CNC(=O)c2cc(Cl)ccc2Cl)CC(C)C)O1.

What is the InChIKey of 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid?

The InChIKey is FVTDGLPITVDAEM-MCMMXHMISA-N. The full InChI is InChI=1S/C22H27BCl2N2O8/c1-12(2)6-13(7-15(28)11-27-20(32)16-8-14(24)4-5-17(16)25)23-34-19(31)10-22(35-23,9-18(29)30)21(33)26-3/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,26,33)(H,27,32)(H,29,30)/t13-,22-/m1/s1.

What are the key properties of 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid?

2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid has a molecular weight of 529.18 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(methylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-4-yl]acetic acid is sourced from PubChem (CID 158156471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).