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

C28H26BClFN4O12P — CID 166142532

IUPAC(3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)[C@H](NC(=O)N1CCN(Cc3cc(F)c(O)c(O)c3Cl)C1=O)c1ccc(P(=O)(O)O)cc1)C2
InChIInChI=1S/C28H26BClFN4O12P/c30-20-15(10-18(31)22(36)23(20)37)12-34-8-9-35(28(34)42)27(41)33-21(13-4-6-16(7-5-13)48(44,45)46)25(38)32-19-11-14-2-1-3-17(26(39)40)24(14)47-29(19)43/h1-7,10,19,21,36-37,43H,8-9,11-12H2,(H,32,38)(H,33,41)(H,39,40)(H2,44,45,46)/t19-,21+/m0/s1
InChIKeyJCIWPKKSKBQRHT-PZJWPPBQSA-N
MW706.77 g/mol
LogP1.22
Rot. Bonds8

About (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 166142532) has the molecular formula C28H26BClFN4O12P and a molecular weight of 706.77 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID166142532
Molecular FormulaC28H26BClFN4O12P
Molecular Weight706.77 g/mol
Exact Mass706.11
IUPAC Name(3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)[C@H](NC(=O)N1CCN(Cc3cc(F)c(O)c(O)c3Cl)C1=O)c1ccc(P(=O)(O)O)cc1)C2
InChIInChI=1S/C28H26BClFN4O12P/c30-20-15(10-18(31)22(36)23(20)37)12-34-8-9-35(28(34)42)27(41)33-21(13-4-6-16(7-5-13)48(44,45)46)25(38)32-19-11-14-2-1-3-17(26(39)40)24(14)47-29(19)43/h1-7,10,19,21,36-37,43H,8-9,11-12H2,(H,32,38)(H,33,41)(H,39,40)(H2,44,45,46)/t19-,21+/m0/s1
InChIKeyJCIWPKKSKBQRHT-PZJWPPBQSA-N
XLogP1.22
TPSA246.50 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 51.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 166142532) is (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)[C@H](NC(=O)N1CCN(Cc3cc(F)c(O)c(O)c3Cl)C1=O)c1ccc(P(=O)(O)O)cc1)C2.
What is the InChIKey of (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is JCIWPKKSKBQRHT-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H26BClFN4O12P/c30-20-15(10-18(31)22(36)23(20)37)12-34-8-9-35(28(34)42)27(41)33-21(13-4-6-16(7-5-13)48(44,45)46)25(38)32-19-11-14-2-1-3-17(26(39)40)24(14)47-29(19)43/h1-7,10,19,21,36-37,43H,8-9,11-12H2,(H,32,38)(H,33,41)(H,39,40)(H2,44,45,46)/t19-,21+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 706.77 g/mol, XLogP of 1.22, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[[3-[(2-chloro-5-fluoro-3,4-dihydroxyphenyl)methyl]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-phosphonophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 166142532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).