(3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C30H28BClF2N6O10 — CID 166142599

About (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-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-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142599) has the molecular formula C30H28BClF2N6O10 and a molecular weight of 716.85 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-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-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 166142599
• Molecular Formula: C30H28BClF2N6O10
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.16
• IUPAC Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(NCCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C1=O)c1cccnc1
• InChI: InChI=1S/C30H28BClF2N6O10/c32-21-16(12-18(34)23(41)24(21)42)22(27(44)37-19-11-14-4-5-17(33)20(28(45)46)25(14)50-31(19)49)38-29(47)40-10-9-39(30(40)48)8-2-7-36-26(43)15-3-1-6-35-13-15/h1,3-6,12-13,19,22,41-42,49H,2,7-11H2,(H,36,43)(H,37,44)(H,38,47)(H,45,46)/t19-,22?/m0/s1
• InChIKey: RHXQBCVVLDOGJH-YDNXMHBPSA-N
• XLogP: 1.57
• TPSA: 230.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	1.57
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': '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-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-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-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142599) is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-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-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-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-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(NCCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)c2cc(F)c(O)c(O)c2Cl)C1=O)c1cccnc1.

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

The InChIKey is RHXQBCVVLDOGJH-YDNXMHBPSA-N. The full InChI is InChI=1S/C30H28BClF2N6O10/c32-21-16(12-18(34)23(41)24(21)42)22(27(44)37-19-11-14-4-5-17(33)20(28(45)46)25(14)50-31(19)49)38-29(47)40-10-9-39(30(40)48)8-2-7-36-26(43)15-3-1-6-35-13-15/h1,3-6,12-13,19,22,41-42,49H,2,7-11H2,(H,36,43)(H,37,44)(H,38,47)(H,45,46)/t19-,22?/m0/s1.

What are the key properties of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-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-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 716.85 g/mol, XLogP of 1.57, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[3-(pyridine-3-carbonylamino)propyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).