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

C31H31BClFN5O15PS — CID 166142200

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

(3R)-3-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142200) has the molecular formula C31H31BClFN5O15PS and a molecular weight of 841.91 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142200
• Molecular Formula: C31H31BClFN5O15PS
• Molecular Weight: 841.91 g/mol
• Exact Mass: 841.10
• IUPAC Name: (3R)-3-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NCCCS(=O)(=O)N1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)cc2)C1=O)c1ccc(O)c(O)c1Cl
• InChI: InChI=1S/C31H31BClFN5O15PS/c33-23-18(7-9-20(40)25(23)41)27(42)35-10-1-13-56(52,53)39-12-11-38(31(39)47)30(46)37-24(15-2-5-17(6-3-15)55(49,50)51)28(43)36-21-14-16-4-8-19(34)22(29(44)45)26(16)54-32(21)48/h2-9,21,24,40-41,48H,1,10-14H2,(H,35,42)(H,36,43)(H,37,46)(H,44,45)(H2,49,50,51)/t21-,24-/m0/s1
• InChIKey: JLGIXFKNXPZLRI-URXFXBBRSA-N
• XLogP: 0.17
• TPSA: 309.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.91
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142200) is (3R)-3-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NCCCS(=O)(=O)N1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2ccc(P(=O)(O)O)cc2)C1=O)c1ccc(O)c(O)c1Cl.

What is the InChIKey of (3R)-3-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is JLGIXFKNXPZLRI-URXFXBBRSA-N. The full InChI is InChI=1S/C31H31BClFN5O15PS/c33-23-18(7-9-20(40)25(23)41)27(42)35-10-1-13-56(52,53)39-12-11-38(31(39)47)30(46)37-24(15-2-5-17(6-3-15)55(49,50)51)28(43)36-21-14-16-4-8-19(34)22(29(44)45)26(16)54-32(21)48/h2-9,21,24,40-41,48H,1,10-14H2,(H,35,42)(H,36,43)(H,37,46)(H,44,45)(H2,49,50,51)/t21-,24-/m0/s1.

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

(3R)-3-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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 841.91 g/mol, XLogP of 0.17, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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 166142200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).