(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

C22H27BCl2N2O8 — CID 152894402

About (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (PubChem CID 152894402) has the molecular formula C22H27BCl2N2O8 and a molecular weight of 529.18 g/mol. Its IUPAC name is (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• PubChem CID: 152894402
• Molecular Formula: C22H27BCl2N2O8
• Molecular Weight: 529.18 g/mol
• Exact Mass: 528.12
• IUPAC Name: (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
• SMILES: CNC(=O)C[C@]1(C(=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(31)16-8-14(24)4-5-17(16)25)23-34-19(30)10-22(35-23,21(32)33)9-18(29)26-3/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,26,29)(H,27,31)(H,32,33)/t13-,22-/m1/s1
• InChIKey: UEBNEVJKWYLHNI-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 (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

The IUPAC name of (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (CID 152894402) is (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid.

What is the SMILES notation for (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

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

What is the InChIKey of (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

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

What are the key properties of (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid?

(4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic 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 (4R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-[2-(methylamino)-2-oxoethyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is sourced from PubChem (CID 152894402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).