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

C31H29BClFN5O14P — CID 174228320

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

3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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 174228320) has the molecular formula C31H29BClFN5O14P and a molecular weight of 791.83 g/mol. Its IUPAC name is 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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: 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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: 174228320
• Molecular Formula: C31H29BClFN5O14P
• Molecular Weight: 791.83 g/mol
• Exact Mass: 791.12
• IUPAC Name: 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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(NCCN1CCN(C(=O)NC(C(=O)NC2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)cc2)C(=O)C1=O)c1ccc(O)c(O)c1Cl
• InChI: InChI=1S/C31H29BClFN5O14P/c33-22-17(6-8-19(40)24(22)41)26(42)35-9-10-38-11-12-39(29(45)28(38)44)31(48)37-23(14-1-4-16(5-2-14)54(50,51)52)27(43)36-20-13-15-3-7-18(34)21(30(46)47)25(15)53-32(20)49/h1-8,20,23,40-41,49H,9-13H2,(H,35,42)(H,36,43)(H,37,48)(H,46,47)(H2,50,51,52)
• InChIKey: HJYLCHXWJSNSFF-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 292.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.83
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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 174228320) is 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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(NCCN1CCN(C(=O)NC(C(=O)NC2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)cc2)C(=O)C1=O)c1ccc(O)c(O)c1Cl.

What is the InChIKey of 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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 HJYLCHXWJSNSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BClFN5O14P/c33-22-17(6-8-19(40)24(22)41)26(42)35-9-10-38-11-12-39(29(45)28(38)44)31(48)37-23(14-1-4-16(5-2-14)54(50,51)52)27(43)36-20-13-15-3-7-18(34)21(30(46)47)25(15)53-32(20)49/h1-8,20,23,40-41,49H,9-13H2,(H,35,42)(H,36,43)(H,37,48)(H,46,47)(H2,50,51,52).

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

3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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 791.83 g/mol, XLogP of -0.62, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-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 174228320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).