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

C32H30BClF2N6O11 — CID 174228445

IUPAC3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1cc(C(=O)NCCCN2CCN(C(=O)NC(C(=O)NC3Cc4ccc(F)c(C(=O)O)c4OB3O)c3cc(F)c(O)c(O)c3Cl)C(=O)C2=O)ccn1
InChIInChI=1S/C32H30BClF2N6O11/c1-14-11-16(5-7-37-14)27(45)38-6-2-8-41-9-10-42(30(48)29(41)47)32(51)40-23(17-13-19(36)24(43)25(44)22(17)34)28(46)39-20-12-15-3-4-18(35)21(31(49)50)26(15)53-33(20)52/h3-5,7,11,13,20,23,43-44,52H,2,6,8-10,12H2,1H3,(H,38,45)(H,39,46)(H,40,51)(H,49,50)
InChIKeyXRIJXPXFCXFJSS-UHFFFAOYSA-N
MW758.88 g/mol
LogP0.81
Rot. Bonds10

About 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 174228445) has the molecular formula C32H30BClF2N6O11 and a molecular weight of 758.88 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID174228445
Molecular FormulaC32H30BClF2N6O11
Molecular Weight758.88 g/mol
Exact Mass758.17
IUPAC Name3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1cc(C(=O)NCCCN2CCN(C(=O)NC(C(=O)NC3Cc4ccc(F)c(C(=O)O)c4OB3O)c3cc(F)c(O)c(O)c3Cl)C(=O)C2=O)ccn1
InChIInChI=1S/C32H30BClF2N6O11/c1-14-11-16(5-7-37-14)27(45)38-6-2-8-41-9-10-42(30(48)29(41)47)32(51)40-23(17-13-19(36)24(43)25(44)22(17)34)28(46)39-20-12-15-3-4-18(35)21(31(49)50)26(15)53-33(20)52/h3-5,7,11,13,20,23,43-44,52H,2,6,8-10,12H2,1H3,(H,38,45)(H,39,46)(H,40,51)(H,49,50)
InChIKeyXRIJXPXFCXFJSS-UHFFFAOYSA-N
XLogP0.81
TPSA248.03 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 50.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 174228445) is 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cc1cc(C(=O)NCCCN2CCN(C(=O)NC(C(=O)NC3Cc4ccc(F)c(C(=O)O)c4OB3O)c3cc(F)c(O)c(O)c3Cl)C(=O)C2=O)ccn1.
What is the InChIKey of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is XRIJXPXFCXFJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BClF2N6O11/c1-14-11-16(5-7-37-14)27(45)38-6-2-8-41-9-10-42(30(48)29(41)47)32(51)40-23(17-13-19(36)24(43)25(44)22(17)34)28(46)39-20-12-15-3-4-18(35)21(31(49)50)26(15)53-33(20)52/h3-5,7,11,13,20,23,43-44,52H,2,6,8-10,12H2,1H3,(H,38,45)(H,39,46)(H,40,51)(H,49,50).
What are the key properties of 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 758.88 g/mol, XLogP of 0.81, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-5-fluoro-3,4-dihydroxyphenyl)-2-[[4-[3-[(2-methylpyridine-4-carbonyl)amino]propyl]-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 174228445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).