(3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C29H25BClF2N4O13P — CID 166142324

About (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142324) has the molecular formula C29H25BClF2N4O13P and a molecular weight of 752.77 g/mol. Its IUPAC name is (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142324
• Molecular Formula: C29H25BClF2N4O13P
• Molecular Weight: 752.77 g/mol
• Exact Mass: 752.09
• IUPAC Name: (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1c(F)ccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(Cc3cc(F)c(O)c(O)c3Cl)C(=O)C1=O)c1ccc(P(=O)(O)O)cc1)C2
• InChI: InChI=1S/C29H25BClF2N4O13P/c31-20-14(9-17(33)22(38)23(20)39)11-36-7-8-37(27(42)26(36)41)29(45)35-21(12-1-4-15(5-2-12)51(47,48)49)25(40)34-18-10-13-3-6-16(32)19(28(43)44)24(13)50-30(18)46/h1-6,9,18,21,38-39,46H,7-8,10-11H2,(H,34,40)(H,35,45)(H,43,44)(H2,47,48,49)/t18-,21?/m0/s1
• InChIKey: FIDNDLZEAMYDAK-YMXDCFFPSA-N
• XLogP: 0.29
• TPSA: 263.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.77
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142324) is (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(F)ccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(Cc3cc(F)c(O)c(O)c3Cl)C(=O)C1=O)c1ccc(P(=O)(O)O)cc1)C2.

What is the InChIKey of (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is FIDNDLZEAMYDAK-YMXDCFFPSA-N. The full InChI is InChI=1S/C29H25BClF2N4O13P/c31-20-14(9-17(33)22(38)23(20)39)11-36-7-8-37(27(42)26(36)41)29(45)35-21(12-1-4-15(5-2-12)51(47,48)49)25(40)34-18-10-13-3-6-16(32)19(28(43)44)24(13)50-30(18)46/h1-6,9,18,21,38-39,46H,7-8,10-11H2,(H,34,40)(H,35,45)(H,43,44)(H2,47,48,49)/t18-,21?/m0/s1.

What are the key properties of (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 752.77 g/mol, XLogP of 0.29, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[[4-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2,3-dioxopiperazine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).