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

C33H30BClF3N5O11 — CID 174228346

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

3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228346) has the molecular formula C33H30BClF3N5O11 and a molecular weight of 775.89 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228346
• Molecular Formula: C33H30BClF3N5O11
• Molecular Weight: 775.89 g/mol
• Exact Mass: 775.17
• IUPAC Name: 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-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(NC(=O)C(NC(=O)N1CCN(C3CCN(C(=O)c4cc(O)cc(F)c4)CC3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
• InChI: InChI=1S/C33H30BClF3N5O11/c35-24-19(13-21(38)26(45)27(24)46)25(29(47)39-22-11-14-1-2-20(37)23(31(49)50)28(14)54-34(22)53)40-32(51)43-8-7-42(33(43)52)17-3-5-41(6-4-17)30(48)15-9-16(36)12-18(44)10-15/h1-2,9-10,12-13,17,22,25,44-46,53H,3-8,11H2,(H,39,47)(H,40,51)(H,49,50)
• InChIKey: DIAADOVNALNFGU-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 229.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.89
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	7
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228346) is 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-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 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-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(NC(=O)C(NC(=O)N1CCN(C3CCN(C(=O)c4cc(O)cc(F)c4)CC3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2.

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

The InChIKey is DIAADOVNALNFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BClF3N5O11/c35-24-19(13-21(38)26(45)27(24)46)25(29(47)39-22-11-14-1-2-20(37)23(31(49)50)28(14)54-34(22)53)40-32(51)43-8-7-42(33(43)52)17-3-5-41(6-4-17)30(48)15-9-16(36)12-18(44)10-15/h1-2,9-10,12-13,17,22,25,44-46,53H,3-8,11H2,(H,39,47)(H,40,51)(H,49,50).

What are the key properties of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-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 775.89 g/mol, XLogP of 2.51, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]-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 174228346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).