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

C24H24BFN4O10 — CID 151094026

IUPAC(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)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(O)c(O)cc2F)C(=O)C1=O
InChIInChI=1S/C24H24BFN4O10/c1-2-29-6-7-30(22(35)21(29)34)24(38)28-18(13-9-15(31)16(32)10-14(13)26)20(33)27-17-8-11-4-3-5-12(23(36)37)19(11)40-25(17)39/h3-5,9-10,17-18,31-32,39H,2,6-8H2,1H3,(H,27,33)(H,28,38)(H,36,37)/t17-,18?/m0/s1
InChIKeyMMSNBTWJWWMORO-ZENAZSQFSA-N
MW558.28 g/mol
LogP-0.48
Rot. Bonds6

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

(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151094026) has the molecular formula C24H24BFN4O10 and a molecular weight of 558.28 g/mol. Its IUPAC name is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID151094026
Molecular FormulaC24H24BFN4O10
Molecular Weight558.28 g/mol
Exact Mass558.16
IUPAC Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)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(O)c(O)cc2F)C(=O)C1=O
InChIInChI=1S/C24H24BFN4O10/c1-2-29-6-7-30(22(35)21(29)34)24(38)28-18(13-9-15(31)16(32)10-14(13)26)20(33)27-17-8-11-4-3-5-12(23(36)37)19(11)40-25(17)39/h3-5,9-10,17-18,31-32,39H,2,6-8H2,1H3,(H,27,33)(H,28,38)(H,36,37)/t17-,18?/m0/s1
InChIKeyMMSNBTWJWWMORO-ZENAZSQFSA-N
XLogP-0.48
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.28
LogP ≤ 5-0.48
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-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151094026) is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)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(O)c(O)cc2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MMSNBTWJWWMORO-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H24BFN4O10/c1-2-29-6-7-30(22(35)21(29)34)24(38)28-18(13-9-15(31)16(32)10-14(13)26)20(33)27-17-8-11-4-3-5-12(23(36)37)19(11)40-25(17)39/h3-5,9-10,17-18,31-32,39H,2,6-8H2,1H3,(H,27,33)(H,28,38)(H,36,37)/t17-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 558.28 g/mol, XLogP of -0.48, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(2-fluoro-4,5-dihydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 151094026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).