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

C31H29BClF2N5O11 — CID 166142188

About (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(3-hydroxybenzoyl)amino]propyl]-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-[3-[(3-hydroxybenzoyl)amino]propyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142188) has the molecular formula C31H29BClF2N5O11 and a molecular weight of 731.86 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(3-hydroxybenzoyl)amino]propyl]-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-[3-[(3-hydroxybenzoyl)amino]propyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142188
• Molecular Formula: C31H29BClF2N5O11
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.16
• IUPAC Name: (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(3-hydroxybenzoyl)amino]propyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NCCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C1=O)c1cccc(O)c1
• InChI: InChI=1S/C31H29BClF2N5O11/c33-22-17(13-19(35)24(42)25(22)43)23(28(45)37-20-12-14-5-6-18(34)21(29(46)47)26(14)51-32(20)50)38-30(48)40-10-9-39(31(40)49)8-2-7-36-27(44)15-3-1-4-16(41)11-15/h1,3-6,11,13,20,23,41-43,50H,2,7-10,12H2,(H,36,44)(H,37,45)(H,38,48)(H,46,47)/t20-,23-/m0/s1
• InChIKey: GTYDHZWDQFUFBJ-REWPJTCUSA-N
• XLogP: 1.88
• TPSA: 238.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[(3-hydroxybenzoyl)amino]propyl]-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-[3-[(3-hydroxybenzoyl)amino]propyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142188) is (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(3-hydroxybenzoyl)amino]propyl]-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-[3-[(3-hydroxybenzoyl)amino]propyl]-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-[3-[(3-hydroxybenzoyl)amino]propyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NCCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C1=O)c1cccc(O)c1.

What is the InChIKey of (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(3-hydroxybenzoyl)amino]propyl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is GTYDHZWDQFUFBJ-REWPJTCUSA-N. The full InChI is InChI=1S/C31H29BClF2N5O11/c33-22-17(13-19(35)24(42)25(22)43)23(28(45)37-20-12-14-5-6-18(34)21(29(46)47)26(14)51-32(20)50)38-30(48)40-10-9-39(31(40)49)8-2-7-36-27(44)15-3-1-4-16(41)11-15/h1,3-6,11,13,20,23,41-43,50H,2,7-10,12H2,(H,36,44)(H,37,45)(H,38,48)(H,46,47)/t20-,23-/m0/s1.

What are the key properties of (3R)-3-[[(2S)-2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[3-[3-[(3-hydroxybenzoyl)amino]propyl]-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-[3-[(3-hydroxybenzoyl)amino]propyl]-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 731.86 g/mol, XLogP of 1.88, 10 rotatable bonds, 8 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-[3-[(3-hydroxybenzoyl)amino]propyl]-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 166142188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).