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

C28H30BClF2N6O10 — CID 174228494

About (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyrrolidine-2-carbonylamino)ethyl]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-[2-(pyrrolidine-2-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228494) has the molecular formula C28H30BClF2N6O10 and a molecular weight of 694.84 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyrrolidine-2-carbonylamino)ethyl]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-[2-(pyrrolidine-2-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 174228494
• Molecular Formula: C28H30BClF2N6O10
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.18
• IUPAC Name: (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyrrolidine-2-carbonylamino)ethyl]imidazolidine-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(NC(=O)N1CCN(CCNC(=O)C3CCCN3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2
• InChI: InChI=1S/C28H30BClF2N6O10/c30-19-13(11-15(32)21(39)22(19)40)20(25(42)35-17-10-12-3-4-14(31)18(26(43)44)23(12)48-29(17)47)36-27(45)38-9-8-37(28(38)46)7-6-34-24(41)16-2-1-5-33-16/h3-4,11,16-17,20,33,39-40,47H,1-2,5-10H2,(H,34,41)(H,35,42)(H,36,45)(H,43,44)/t16?,17-,20?/m0/s1
• InChIKey: VLFXNZPSYWMZED-GNZRSQJKSA-N
• XLogP: 0.22
• TPSA: 230.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	0.22
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': '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-[2-(pyrrolidine-2-carbonylamino)ethyl]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-[2-(pyrrolidine-2-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228494) is (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyrrolidine-2-carbonylamino)ethyl]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-[2-(pyrrolidine-2-carbonylamino)ethyl]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-[2-(pyrrolidine-2-carbonylamino)ethyl]imidazolidine-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(NC(=O)N1CCN(CCNC(=O)C3CCCN3)C1=O)c1cc(F)c(O)c(O)c1Cl)C2.

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

The InChIKey is VLFXNZPSYWMZED-GNZRSQJKSA-N. The full InChI is InChI=1S/C28H30BClF2N6O10/c30-19-13(11-15(32)21(39)22(19)40)20(25(42)35-17-10-12-3-4-14(31)18(26(43)44)23(12)48-29(17)47)36-27(45)38-9-8-37(28(38)46)7-6-34-24(41)16-2-1-5-33-16/h3-4,11,16-17,20,33,39-40,47H,1-2,5-10H2,(H,34,41)(H,35,42)(H,36,45)(H,43,44)/t16?,17-,20?/m0/s1.

What are the key properties of (3R)-3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[2-oxo-3-[2-(pyrrolidine-2-carbonylamino)ethyl]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-[2-(pyrrolidine-2-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 694.84 g/mol, XLogP of 0.22, 9 rotatable bonds, 8 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-[2-(pyrrolidine-2-carbonylamino)ethyl]imidazolidine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).