4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide

C22H30BN3O8S — CID 159466583

About 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 159466583) has the molecular formula C22H30BN3O8S and a molecular weight of 507.37 g/mol. Its IUPAC name is 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide
• PubChem CID: 159466583
• Molecular Formula: C22H30BN3O8S
• Molecular Weight: 507.37 g/mol
• Exact Mass: 507.18
• IUPAC Name: 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide
• SMILES: CCN1CCN(C(=O)NC(CCS(C)(=O)=O)C(=O)C[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O
• InChI: InChI=1S/C22H30BN3O8S/c1-4-25-9-10-26(21(29)20(25)28)22(30)24-17(8-11-35(3,32)33)18(27)13-16-12-15-7-5-6-14(2)19(15)34-23(16)31/h5-7,16-17,31H,4,8-13H2,1-3H3,(H,24,30)/t16-,17?/m1/s1
• InChIKey: MGGGKPYWHMGJNJ-TZHYSIJRSA-N
• XLogP: -0.06
• TPSA: 150.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide (CID 159466583) is 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(CCS(C)(=O)=O)C(=O)C[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O.

What is the InChIKey of 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is MGGGKPYWHMGJNJ-TZHYSIJRSA-N. The full InChI is InChI=1S/C22H30BN3O8S/c1-4-25-9-10-26(21(29)20(25)28)22(30)24-17(8-11-35(3,32)33)18(27)13-16-12-15-7-5-6-14(2)19(15)34-23(16)31/h5-7,16-17,31H,4,8-13H2,1-3H3,(H,24,30)/t16-,17?/m1/s1.

What are the key properties of 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide?

4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 507.37 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-5-methylsulfonyl-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 159466583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).