(3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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 166142646

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

(3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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 166142646) has the molecular formula C33H30BClF3N5O11 and a molecular weight of 775.89 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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: (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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: 166142646
• Molecular Formula: C33H30BClF3N5O11
• Molecular Weight: 775.89 g/mol
• Exact Mass: 775.17
• IUPAC Name: (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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@@H](NC(=O)[C@H](NC(=O)N1CCN(C3CCN(C(=O)c4cccc(O)c4F)CC3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
• InChI: InChI=1S/C33H30BClF3N5O11/c35-23-17(13-19(37)26(45)27(23)46)25(29(47)39-21-12-14-4-5-18(36)22(31(49)50)28(14)54-34(21)53)40-32(51)43-11-10-42(33(43)52)15-6-8-41(9-7-15)30(48)16-2-1-3-20(44)24(16)38/h1-5,13,15,21,25,44-46,53H,6-12H2,(H,39,47)(H,40,51)(H,49,50)/t21-,25+/m0/s1
• InChIKey: LKVFDKANYUWHKN-SQJMNOBHSA-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 (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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 (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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 166142646) is (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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 (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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 (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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@@H](NC(=O)[C@H](NC(=O)N1CCN(C3CCN(C(=O)c4cccc(O)c4F)CC3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2.

What is the InChIKey of (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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 LKVFDKANYUWHKN-SQJMNOBHSA-N. The full InChI is InChI=1S/C33H30BClF3N5O11/c35-23-17(13-19(37)26(45)27(23)46)25(29(47)39-21-12-14-4-5-18(36)22(31(49)50)28(14)54-34(21)53)40-32(51)43-11-10-42(33(43)52)15-6-8-41(9-7-15)30(48)16-2-1-3-20(44)24(16)38/h1-5,13,15,21,25,44-46,53H,6-12H2,(H,39,47)(H,40,51)(H,49,50)/t21-,25+/m0/s1.

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

(3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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 (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-fluoro-3-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 166142646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).