(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C34H29BClF4N5O12 — CID 166142242

About (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-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-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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 166142242) has the molecular formula C34H29BClF4N5O12 and a molecular weight of 821.89 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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: 166142242
• Molecular Formula: C34H29BClF4N5O12
• Molecular Weight: 821.89 g/mol
• Exact Mass: 821.15
• IUPAC Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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@@H](NC(=O)C(NC(=O)N1CCN(C3CCN(C(=O)c4c(F)ccc(O)c4F)CC3)C(=O)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
• InChI: InChI=1S/C34H29BClF4N5O12/c36-23-15(12-18(39)26(47)27(23)48)25(29(49)41-20-11-13-1-2-17(38)22(33(53)54)28(13)57-35(20)56)42-34(55)45-10-9-44(31(51)32(45)52)14-5-7-43(8-6-14)30(50)21-16(37)3-4-19(46)24(21)40/h1-4,12,14,20,25,46-48,56H,5-11H2,(H,41,49)(H,42,55)(H,53,54)/t20-,25?/m0/s1
• InChIKey: DLJFIWHMJXFBTJ-JINQPTGOSA-N
• XLogP: 1.58
• TPSA: 246.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.89
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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 (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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 166142242) is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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 (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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 (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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@@H](NC(=O)C(NC(=O)N1CCN(C3CCN(C(=O)c4c(F)ccc(O)c4F)CC3)C(=O)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-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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 DLJFIWHMJXFBTJ-JINQPTGOSA-N. The full InChI is InChI=1S/C34H29BClF4N5O12/c36-23-15(12-18(39)26(47)27(23)48)25(29(49)41-20-11-13-1-2-17(38)22(33(53)54)28(13)57-35(20)56)42-34(55)45-10-9-44(31(51)32(45)52)14-5-7-43(8-6-14)30(50)21-16(37)3-4-19(46)24(21)40/h1-4,12,14,20,25,46-48,56H,5-11H2,(H,41,49)(H,42,55)(H,53,54)/t20-,25?/m0/s1.

What are the key properties of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)piperidin-4-yl]-2,3-dioxopiperazine-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-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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 821.89 g/mol, XLogP of 1.58, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[1-(2,6-difluoro-3-hydroxybenzoyl)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 166142242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).