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

C31H29BClF2N5O13S — CID 166142490

About (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142490) has the molecular formula C31H29BClF2N5O13S and a molecular weight of 795.92 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142490
• Molecular Formula: C31H29BClF2N5O13S
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.12
• IUPAC Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NCCCS(=O)(=O)N1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C1=O)c1ccc(O)cc1
• InChI: InChI=1S/C31H29BClF2N5O13S/c33-22-17(13-19(35)24(42)25(22)43)23(28(45)37-20-12-15-4-7-18(34)21(29(46)47)26(15)53-32(20)50)38-30(48)39-9-10-40(31(39)49)54(51,52)11-1-8-36-27(44)14-2-5-16(41)6-3-14/h2-7,13,20,23,41-43,50H,1,8-12H2,(H,36,44)(H,37,45)(H,38,48)(H,46,47)/t20-,23?/m0/s1
• InChIKey: MTWPGQHOQITYLY-AJZOCDQUSA-N
• XLogP: 1.21
• TPSA: 272.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	1.21
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-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142490) is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NCCCS(=O)(=O)N1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C1=O)c1ccc(O)cc1.

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

The InChIKey is MTWPGQHOQITYLY-AJZOCDQUSA-N. The full InChI is InChI=1S/C31H29BClF2N5O13S/c33-22-17(13-19(35)24(42)25(22)43)23(28(45)37-20-12-15-4-7-18(34)21(29(46)47)26(15)53-32(20)50)38-30(48)39-9-10-40(31(39)49)54(51,52)11-1-8-36-27(44)14-2-5-16(41)6-3-14/h2-7,13,20,23,41-43,50H,1,8-12H2,(H,36,44)(H,37,45)(H,38,48)(H,46,47)/t20-,23?/m0/s1.

What are the key properties of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-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-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 795.92 g/mol, XLogP of 1.21, 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-[[3-[3-[(4-hydroxybenzoyl)amino]propylsulfonyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).