2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

C21H24BBrClNO9 — CID 158628382

About 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (PubChem CID 158628382) has the molecular formula C21H24BBrClNO9 and a molecular weight of 560.59 g/mol. Its IUPAC name is 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• PubChem CID: 158628382
• Molecular Formula: C21H24BBrClNO9
• Molecular Weight: 560.59 g/mol
• Exact Mass: 559.04
• IUPAC Name: 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• SMILES: CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Br)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1
• InChI: InChI=1S/C21H24BBrClNO9/c1-11(2)5-12(22-33-20(32)21(34-22,8-17(27)28)9-18(29)30)6-14(26)10-25-19(31)15-7-13(23)3-4-16(15)24/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,25,31)(H,27,28)(H,29,30)/t12-/m1/s1
• InChIKey: ZNHGGJVGPQNGLR-GFCCVEGCSA-N
• XLogP: 2.96
• TPSA: 156.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	2.96
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-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The IUPAC name of 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (CID 158628382) is 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The canonical SMILES for 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Br)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1.

What is the InChIKey of 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The InChIKey is ZNHGGJVGPQNGLR-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24BBrClNO9/c1-11(2)5-12(22-33-20(32)21(34-22,8-17(27)28)9-18(29)30)6-14(26)10-25-19(31)15-7-13(23)3-4-16(15)24/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,25,31)(H,27,28)(H,29,30)/t12-/m1/s1.

What are the key properties of 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid has a molecular weight of 560.59 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4R)-1-[(5-bromo-2-chlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-4-(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is sourced from PubChem (CID 158628382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).