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

C33H30BCl2F2N5O11 — CID 166142617

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

(3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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 166142617) has the molecular formula C33H30BCl2F2N5O11 and a molecular weight of 792.34 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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: (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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: 166142617
• Molecular Formula: C33H30BCl2F2N5O11
• Molecular Weight: 792.34 g/mol
• Exact Mass: 791.14
• IUPAC Name: (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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@@H](NC(=O)[C@@H](NC(=O)N1CCN(C3CCN(C(=O)c4cc(O)ccc4Cl)CC3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
• InChI: InChI=1S/C33H30BCl2F2N5O11/c35-19-3-2-16(44)12-17(19)30(48)41-7-5-15(6-8-41)42-9-10-43(33(42)52)32(51)40-25(18-13-21(38)26(45)27(46)24(18)36)29(47)39-22-11-14-1-4-20(37)23(31(49)50)28(14)54-34(22)53/h1-4,12-13,15,22,25,44-46,53H,5-11H2,(H,39,47)(H,40,51)(H,49,50)/t22-,25-/m0/s1
• InChIKey: ZYSGMFUTIFXKNR-DHLKQENFSA-N
• XLogP: 3.02
• 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	792.34
LogP ≤ 5	3.02
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-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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 (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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 166142617) is (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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 (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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 (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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@@H](NC(=O)[C@@H](NC(=O)N1CCN(C3CCN(C(=O)c4cc(O)ccc4Cl)CC3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2.

What is the InChIKey of (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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 ZYSGMFUTIFXKNR-DHLKQENFSA-N. The full InChI is InChI=1S/C33H30BCl2F2N5O11/c35-19-3-2-16(44)12-17(19)30(48)41-7-5-15(6-8-41)42-9-10-43(33(42)52)32(51)40-25(18-13-21(38)26(45)27(46)24(18)36)29(47)39-22-11-14-1-4-20(37)23(31(49)50)28(14)54-34(22)53/h1-4,12-13,15,22,25,44-46,53H,5-11H2,(H,39,47)(H,40,51)(H,49,50)/t22-,25-/m0/s1.

What are the key properties of (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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?

(3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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 792.34 g/mol, XLogP of 3.02, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[1-(2-chloro-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 166142617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).