(3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H23BF2N4O10 — CID 156746348

IUPAC(3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(F)c(C(=O)O)c(F)c2)C(=O)C1=O
InChIInChI=1S/C25H23BF2N4O10/c1-2-31-6-7-32(22(35)21(31)34)25(40)30-18(12-8-14(27)17(24(38)39)15(28)9-12)20(33)29-16-10-11-4-3-5-13(23(36)37)19(11)42-26(16)41/h3-5,8-9,16,18,41H,2,6-7,10H2,1H3,(H,29,33)(H,30,40)(H,36,37)(H,38,39)/t16-,18?/m0/s1
InChIKeyMFHKZWVBAVWGBK-ATNAJCNCSA-N
MW588.29 g/mol
LogP-0.06
Rot. Bonds7

About (3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746348) has the molecular formula C25H23BF2N4O10 and a molecular weight of 588.29 g/mol. Its IUPAC name is (3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746348
Molecular FormulaC25H23BF2N4O10
Molecular Weight588.29 g/mol
Exact Mass588.15
IUPAC Name(3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(F)c(C(=O)O)c(F)c2)C(=O)C1=O
InChIInChI=1S/C25H23BF2N4O10/c1-2-31-6-7-32(22(35)21(31)34)25(40)30-18(12-8-14(27)17(24(38)39)15(28)9-12)20(33)29-16-10-11-4-3-5-13(23(36)37)19(11)42-26(16)41/h3-5,8-9,16,18,41H,2,6-7,10H2,1H3,(H,29,33)(H,30,40)(H,36,37)(H,38,39)/t16-,18?/m0/s1
InChIKeyMFHKZWVBAVWGBK-ATNAJCNCSA-N
XLogP-0.06
TPSA202.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746348) is (3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(F)c(C(=O)O)c(F)c2)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MFHKZWVBAVWGBK-ATNAJCNCSA-N. The full InChI is InChI=1S/C25H23BF2N4O10/c1-2-31-6-7-32(22(35)21(31)34)25(40)30-18(12-8-14(27)17(24(38)39)15(28)9-12)20(33)29-16-10-11-4-3-5-13(23(36)37)19(11)42-26(16)41/h3-5,8-9,16,18,41H,2,6-7,10H2,1H3,(H,29,33)(H,30,40)(H,36,37)(H,38,39)/t16-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 588.29 g/mol, XLogP of -0.06, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(4-carboxy-3,5-difluorophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).