4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide

About 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 162258891) has the molecular formula C21H26BF3N4O8S and a molecular weight of 562.33 g/mol. Its IUPAC name is 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name	4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID	162258891
Molecular Formula	C21H26BF3N4O8S
Molecular Weight	562.33 g/mol
Exact Mass	562.15
IUPAC Name	4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
SMILES	CCN1CCN(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)C(=O)C[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O
InChI	InChI=1S/C21H26BF3N4O8S/c1-3-28-7-8-29(19(32)18(28)31)20(33)27-15(11-26-38(35,36)21(23,24)25)16(30)10-14-9-13-6-4-5-12(2)17(13)37-22(14)34/h4-6,14-15,26,34H,3,7-11H2,1-2H3,(H,27,33)/t14-,15-/m1/s1
InChIKey	FSGFKVXEQFRWCR-HUUCEWRRSA-N
XLogP	-0.05
TPSA	162.42 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.33
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide (CID 162258891) is 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)N[C@H](CNS(=O)(=O)C(F)(F)F)C(=O)C[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O.

What is the InChIKey of 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is FSGFKVXEQFRWCR-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H26BF3N4O8S/c1-3-28-7-8-29(19(32)18(28)31)20(33)27-15(11-26-38(35,36)21(23,24)25)16(30)10-14-9-13-6-4-5-12(2)17(13)37-22(14)34/h4-6,14-15,26,34H,3,7-11H2,1-2H3,(H,27,33)/t14-,15-/m1/s1.

What are the key properties of 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide?

4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 562.33 g/mol, XLogP of -0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 162258891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).