(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H27BN4O10S — CID 158537903

About (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158537903) has the molecular formula C21H27BN4O10S and a molecular weight of 538.34 g/mol. Its IUPAC name is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 158537903
• Molecular Formula: C21H27BN4O10S
• Molecular Weight: 538.34 g/mol
• Exact Mass: 538.15
• IUPAC Name: (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(CCS(N)(=O)=O)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O
• InChI: InChI=1S/C21H27BN4O10S/c1-2-25-7-8-26(19(29)18(25)28)21(32)24-15(6-9-37(23,34)35)16(27)11-13-10-12-4-3-5-14(20(30)31)17(12)36-22(13)33/h3-5,13,15,33H,2,6-11H2,1H3,(H,24,32)(H,30,31)(H2,23,34,35)/t13-,15?/m1/s1
• InChIKey: HODXRCOBZLUAEI-AFYYWNPRSA-N
• XLogP: -1.42
• TPSA: 213.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.34
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158537903) is (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(CCS(N)(=O)=O)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O.

What is the InChIKey of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is HODXRCOBZLUAEI-AFYYWNPRSA-N. The full InChI is InChI=1S/C21H27BN4O10S/c1-2-25-7-8-26(19(29)18(25)28)21(32)24-15(6-9-37(23,34)35)16(27)11-13-10-12-4-3-5-14(20(30)31)17(12)36-22(13)33/h3-5,13,15,33H,2,6-11H2,1H3,(H,24,32)(H,30,31)(H2,23,34,35)/t13-,15?/m1/s1.

What are the key properties of (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 538.34 g/mol, XLogP of -1.42, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158537903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).