(3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C23H25BFN6O10P — CID 166142202

About (3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142202) has the molecular formula C23H25BFN6O10P and a molecular weight of 606.27 g/mol. Its IUPAC name is (3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142202
• Molecular Formula: C23H25BFN6O10P
• Molecular Weight: 606.27 g/mol
• Exact Mass: 606.14
• IUPAC Name: (3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CCN1CCN(C(=O)N[C@@H](/C(N)=N/[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(P(=O)(O)O)cc2F)C(=O)C1=O
• InChI: InChI=1S/C23H25BFN6O10P/c1-2-30-6-7-31(21(33)20(30)32)23(36)29-17(16-14(25)9-12(10-27-16)42(38,39)40)19(26)28-15-8-11-4-3-5-13(22(34)35)18(11)41-24(15)37/h3-5,9-10,15,17,37H,2,6-8H2,1H3,(H2,26,28)(H,29,36)(H,34,35)(H2,38,39,40)/t15-,17+/m0/s1
• InChIKey: RASCTURWDFRRFB-DOTOQJQBSA-N
• XLogP: -1.46
• TPSA: 245.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.27
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142202) is (3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)N[C@@H](/C(N)=N/[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(P(=O)(O)O)cc2F)C(=O)C1=O.

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

The InChIKey is RASCTURWDFRRFB-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H25BFN6O10P/c1-2-30-6-7-31(21(33)20(30)32)23(36)29-17(16-14(25)9-12(10-27-16)42(38,39)40)19(26)28-15-8-11-4-3-5-13(22(34)35)18(11)41-24(15)37/h3-5,9-10,15,17,37H,2,6-8H2,1H3,(H2,26,28)(H,29,36)(H,34,35)(H2,38,39,40)/t15-,17+/m0/s1.

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

(3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 606.27 g/mol, XLogP of -1.46, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(Z)-[(2R)-1-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(3-fluoro-5-phosphono-2-pyridinyl)ethylidene]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).