1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid

About 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid

1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid (PubChem CID 161363043) has the molecular formula C21H23BCl2NO9- and a molecular weight of 515.13 g/mol. Its IUPAC name is 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid.

Molecular Properties

Compound Name	1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid
PubChem CID	161363043
Molecular Formula	C21H23BCl2NO9-
Molecular Weight	515.13 g/mol
Exact Mass	514.08
IUPAC Name	1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid
SMILES	CC(C)CC(CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)CC(C(=O)O)(CC(=O)O1)O2
InChI	InChI=1S/C21H23BCl2NO9/c1-11(2)5-12(6-14(26)10-25-19(29)15-7-13(23)3-4-16(15)24)22-32-17(27)8-21(34-22,20(30)31)9-18(28)33-22/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,25,29)(H,30,31)/q-1
InChIKey	IEOJEVFWIAORKG-UHFFFAOYSA-N
XLogP	2.77
TPSA	145.30 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.13
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid?

The IUPAC name of 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid (CID 161363043) is 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid.

What is the SMILES notation for 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid?

The canonical SMILES for 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid is CC(C)CC(CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)CC(C(=O)O)(CC(=O)O1)O2.

What is the InChIKey of 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid?

The InChIKey is IEOJEVFWIAORKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BCl2NO9/c1-11(2)5-12(6-14(26)10-25-19(29)15-7-13(23)3-4-16(15)24)22-32-17(27)8-21(34-22,20(30)31)9-18(28)33-22/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,25,29)(H,30,31)/q-1.

What are the key properties of 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid?

1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid has a molecular weight of 515.13 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-3,7-dioxo-2,8,9-trioxa-1-boranuidabicyclo[3.3.1]nonane-5-carboxylic acid is sourced from PubChem (CID 161363043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).