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

C33H31BClF2N5O12 — CID 166142712

About (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3,5-dihydroxybenzoyl)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-(3,5-dihydroxybenzoyl)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 166142712) has the molecular formula C33H31BClF2N5O12 and a molecular weight of 773.89 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3,5-dihydroxybenzoyl)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-(3,5-dihydroxybenzoyl)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: 166142712
• Molecular Formula: C33H31BClF2N5O12
• Molecular Weight: 773.89 g/mol
• Exact Mass: 773.17
• IUPAC Name: (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3,5-dihydroxybenzoyl)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)c4cc(O)cc(O)c4)CC3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
• InChI: InChI=1S/C33H31BClF2N5O12/c35-24-19(13-21(37)26(45)27(24)46)25(29(47)38-22-11-14-1-2-20(36)23(31(49)50)28(14)54-34(22)53)39-32(51)42-8-7-41(33(42)52)16-3-5-40(6-4-16)30(48)15-9-17(43)12-18(44)10-15/h1-2,9-10,12-13,16,22,25,43-46,53H,3-8,11H2,(H,38,47)(H,39,51)(H,49,50)/t22-,25+/m0/s1
• InChIKey: QGKLYZPPOLOCCI-WIOPSUGQSA-N
• XLogP: 2.07
• TPSA: 249.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.89
LogP ≤ 5	2.07
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': '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-(3,5-dihydroxybenzoyl)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-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142712) is (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3,5-dihydroxybenzoyl)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-(3,5-dihydroxybenzoyl)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-(3,5-dihydroxybenzoyl)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)c4cc(O)cc(O)c4)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-(3,5-dihydroxybenzoyl)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 QGKLYZPPOLOCCI-WIOPSUGQSA-N. The full InChI is InChI=1S/C33H31BClF2N5O12/c35-24-19(13-21(37)26(45)27(24)46)25(29(47)38-22-11-14-1-2-20(36)23(31(49)50)28(14)54-34(22)53)39-32(51)42-8-7-41(33(42)52)16-3-5-40(6-4-16)30(48)15-9-17(43)12-18(44)10-15/h1-2,9-10,12-13,16,22,25,43-46,53H,3-8,11H2,(H,38,47)(H,39,51)(H,49,50)/t22-,25+/m0/s1.

What are the key properties of (3R)-3-[[(2R)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(3,5-dihydroxybenzoyl)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-(3,5-dihydroxybenzoyl)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 773.89 g/mol, XLogP of 2.07, 7 rotatable bonds, 8 hydrogen bond donors, and 11 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-(3,5-dihydroxybenzoyl)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 166142712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).