(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H24BN5O8S — CID 164768125

About (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 164768125) has the molecular formula C22H24BN5O8S and a molecular weight of 529.34 g/mol. Its IUPAC name is (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 164768125
• Molecular Formula: C22H24BN5O8S
• Molecular Weight: 529.34 g/mol
• Exact Mass: 529.14
• IUPAC Name: (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)CC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O
• InChI: InChI=1S/C22H24BN5O8S/c1-2-27-6-7-28(20(32)19(27)31)16(29)9-13(14-10-37-22(24)25-14)18(30)26-15-8-11-4-3-5-12(21(33)34)17(11)36-23(15)35/h3-5,10,13,15,35H,2,6-9H2,1H3,(H2,24,25)(H,26,30)(H,33,34)/t13?,15-/m0/s1
• InChIKey: CANYIVUAQKXNRZ-WUJWULDRSA-N
• XLogP: -0.75
• TPSA: 192.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.34
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 164768125) is (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)CC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O.

What is the InChIKey of (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is CANYIVUAQKXNRZ-WUJWULDRSA-N. The full InChI is InChI=1S/C22H24BN5O8S/c1-2-27-6-7-28(20(32)19(27)31)16(29)9-13(14-10-37-22(24)25-14)18(30)26-15-8-11-4-3-5-12(21(33)34)17(11)36-23(15)35/h3-5,10,13,15,35H,2,6-9H2,1H3,(H2,24,25)(H,26,30)(H,33,34)/t13?,15-/m0/s1.

What are the key properties of (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 529.34 g/mol, XLogP of -0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 164768125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).