(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H24BN5O7S — CID 172953886

About (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 172953886) has the molecular formula C21H24BN5O7S and a molecular weight of 501.33 g/mol. Its IUPAC name is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 172953886
• Molecular Formula: C21H24BN5O7S
• Molecular Weight: 501.33 g/mol
• Exact Mass: 501.15
• IUPAC Name: (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCC(=O)N2CCNCC2)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1
• InChI: InChI=1S/C21H24BN5O7S/c23-21-25-15(11-35-21)18(26-33-10-17(29)27-6-4-24-5-7-27)16(28)9-13-8-12-2-1-3-14(20(30)31)19(12)34-22(13)32/h1-3,11,13,24,32H,4-10H2,(H2,23,25)(H,30,31)/b26-18-/t13-/m1/s1
• InChIKey: VWFKPNJPXMSJBQ-XPHVRJPMSA-N
• XLogP: 0.02
• TPSA: 176.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.33
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 172953886) is (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nc(/C(=N/OCC(=O)N2CCNCC2)C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)cs1.

What is the InChIKey of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is VWFKPNJPXMSJBQ-XPHVRJPMSA-N. The full InChI is InChI=1S/C21H24BN5O7S/c23-21-25-15(11-35-21)18(26-33-10-17(29)27-6-4-24-5-7-27)16(28)9-13-8-12-2-1-3-14(20(30)31)19(12)34-22(13)32/h1-3,11,13,24,32H,4-10H2,(H2,23,25)(H,30,31)/b26-18-/t13-/m1/s1.

What are the key properties of (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 501.33 g/mol, XLogP of 0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-(2-oxo-2-piperazin-1-ylethoxy)iminopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 172953886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).