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

C34H32BClF2N6O12 — CID 174228609

About 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-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-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228609) has the molecular formula C34H32BClF2N6O12 and a molecular weight of 800.92 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-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-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228609
• Molecular Formula: C34H32BClF2N6O12
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.18
• IUPAC Name: 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-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)Nc4ccc(O)cc4)CC3)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
• InChI: InChI=1S/C34H32BClF2N6O12/c36-24-19(14-21(38)26(46)27(24)47)25(29(48)40-22-13-15-1-6-20(37)23(32(51)52)28(15)56-35(22)55)41-34(54)44-12-11-43(30(49)31(44)50)17-7-9-42(10-8-17)33(53)39-16-2-4-18(45)5-3-16/h1-6,14,17,22,25,45-47,55H,7-13H2,(H,39,53)(H,40,48)(H,41,54)(H,51,52)
• InChIKey: NUHPRNFMVWJKLH-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 258.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	8
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-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-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228609) is 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-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-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-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-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-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)Nc4ccc(O)cc4)CC3)C(=O)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-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is NUHPRNFMVWJKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BClF2N6O12/c36-24-19(14-21(38)26(46)27(24)47)25(29(48)40-22-13-15-1-6-20(37)23(32(51)52)28(15)56-35(22)55)41-34(54)44-12-11-43(30(49)31(44)50)17-7-9-42(10-8-17)33(53)39-16-2-4-18(45)5-3-16/h1-6,14,17,22,25,45-47,55H,7-13H2,(H,39,53)(H,40,48)(H,41,54)(H,51,52).

What are the key properties of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-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-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 800.92 g/mol, XLogP of 1.69, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-[(4-hydroxyphenyl)carbamoyl]piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).