(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C29H32BClF2N6O12S — CID 174228630

About (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228630) has the molecular formula C29H32BClF2N6O12S and a molecular weight of 772.93 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228630
• Molecular Formula: C29H32BClF2N6O12S
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.15
• IUPAC Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]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(S(=O)(=O)CCCNC(=O)C3CCCN3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
• InChI: InChI=1S/C29H32BClF2N6O12S/c31-20-14(12-16(33)22(40)23(20)41)21(26(43)36-18-11-13-4-5-15(32)19(27(44)45)24(13)51-30(18)48)37-28(46)38-8-9-39(29(38)47)52(49,50)10-2-7-35-25(42)17-3-1-6-34-17/h4-5,12,17-18,21,34,40-41,48H,1-3,6-11H2,(H,35,42)(H,36,43)(H,37,46)(H,44,45)/t17?,18-,21?/m0/s1
• InChIKey: IPYSCUOYNBYMSG-WBTXTPOCSA-N
• XLogP: -0.06
• TPSA: 264.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228630) is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]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(S(=O)(=O)CCCNC(=O)C3CCCN3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2.

What is the InChIKey of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is IPYSCUOYNBYMSG-WBTXTPOCSA-N. The full InChI is InChI=1S/C29H32BClF2N6O12S/c31-20-14(12-16(33)22(40)23(20)41)21(26(43)36-18-11-13-4-5-15(32)19(27(44)45)24(13)51-30(18)48)37-28(46)38-8-9-39(29(38)47)52(49,50)10-2-7-35-25(42)17-3-1-6-34-17/h4-5,12,17-18,21,34,40-41,48H,1-3,6-11H2,(H,35,42)(H,36,43)(H,37,46)(H,44,45)/t17?,18-,21?/m0/s1.

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

(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 772.93 g/mol, XLogP of -0.06, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyrrolidine-2-carbonylamino)propylsulfonyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).