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

C20H22BN7O8S — CID 150364497

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

(3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150364497) has the molecular formula C20H22BN7O8S and a molecular weight of 531.32 g/mol. Its IUPAC name is (3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 150364497
• Molecular Formula: C20H22BN7O8S
• Molecular Weight: 531.32 g/mol
• Exact Mass: 531.13
• IUPAC Name: (3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2nsc(N)n2)C(=O)C1=O
• InChI: InChI=1S/C20H22BN7O8S/c1-2-27-6-7-28(17(31)16(27)30)20(34)24-12(14-25-19(22)37-26-14)15(29)23-11-8-9-4-3-5-10(18(32)33)13(9)36-21(11)35/h3-5,11-12,35H,2,6-8H2,1H3,(H,23,29)(H,24,34)(H,32,33)(H2,22,25,26)/t11-,12?/m0/s1
• InChIKey: GWKITEJBICXVLY-PXYINDEMSA-N
• XLogP: -1.60
• TPSA: 217.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.32
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150364497) is (3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2nsc(N)n2)C(=O)C1=O.

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

The InChIKey is GWKITEJBICXVLY-PXYINDEMSA-N. The full InChI is InChI=1S/C20H22BN7O8S/c1-2-27-6-7-28(17(31)16(27)30)20(34)24-12(14-25-19(22)37-26-14)15(29)23-11-8-9-4-3-5-10(18(32)33)13(9)36-21(11)35/h3-5,11-12,35H,2,6-8H2,1H3,(H,23,29)(H,24,34)(H,32,33)(H2,22,25,26)/t11-,12?/m0/s1.

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

(3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 531.32 g/mol, XLogP of -1.60, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150364497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).