(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H22BClF2N4O10 — CID 150029609

IUPAC(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cc(F)c(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C24H22BClF2N4O10/c1-2-31-5-6-32(22(37)21(31)36)24(40)30-17(10-3-4-12(33)18(34)15(10)26)20(35)29-13-8-9-7-11(27)16(28)14(23(38)39)19(9)42-25(13)41/h3-4,7,13,17,33-34,41H,2,5-6,8H2,1H3,(H,29,35)(H,30,40)(H,38,39)/t13-,17?/m0/s1
InChIKeyDGYYUNVRAQVERM-CWQZNGJJSA-N
MW610.72 g/mol
LogP0.31
Rot. Bonds6

About (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150029609) has the molecular formula C24H22BClF2N4O10 and a molecular weight of 610.72 g/mol. Its IUPAC name is (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150029609
Molecular FormulaC24H22BClF2N4O10
Molecular Weight610.72 g/mol
Exact Mass610.11
IUPAC Name(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cc(F)c(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C24H22BClF2N4O10/c1-2-31-5-6-32(22(37)21(31)36)24(40)30-17(10-3-4-12(33)18(34)15(10)26)20(35)29-13-8-9-7-11(27)16(28)14(23(38)39)19(9)42-25(13)41/h3-4,7,13,17,33-34,41H,2,5-6,8H2,1H3,(H,29,35)(H,30,40)(H,38,39)/t13-,17?/m0/s1
InChIKeyDGYYUNVRAQVERM-CWQZNGJJSA-N
XLogP0.31
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 50.31
H-Bond Donors ≤ 56
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': '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 (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150029609) is (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cc(F)c(F)c(C(=O)O)c3OB2O)c2ccc(O)c(O)c2Cl)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DGYYUNVRAQVERM-CWQZNGJJSA-N. The full InChI is InChI=1S/C24H22BClF2N4O10/c1-2-31-5-6-32(22(37)21(31)36)24(40)30-17(10-3-4-12(33)18(34)15(10)26)20(35)29-13-8-9-7-11(27)16(28)14(23(38)39)19(9)42-25(13)41/h3-4,7,13,17,33-34,41H,2,5-6,8H2,1H3,(H,29,35)(H,30,40)(H,38,39)/t13-,17?/m0/s1.
What are the key properties of (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 610.72 g/mol, XLogP of 0.31, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6,7-difluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150029609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).