(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H23BF3N5O9 — CID 156746309

IUPAC(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(F)c(O)c(F)c2F)C(=O)C1=O
InChIInChI=1S/C24H23BF3N5O9/c26-13-9-12(15(27)16(28)18(13)34)17(31-24(40)33-7-6-32(5-4-29)21(36)22(33)37)20(35)30-14-8-10-2-1-3-11(23(38)39)19(10)42-25(14)41/h1-3,9,14,17,34,41H,4-8,29H2,(H,30,35)(H,31,40)(H,38,39)/t14-,17+/m0/s1
InChIKeyAGGCSEJVCCOBMN-WMLDXEAASA-N
MW593.28 g/mol
LogP-0.97
Rot. Bonds7

About (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746309) has the molecular formula C24H23BF3N5O9 and a molecular weight of 593.28 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746309
Molecular FormulaC24H23BF3N5O9
Molecular Weight593.28 g/mol
Exact Mass593.15
IUPAC Name(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(F)c(O)c(F)c2F)C(=O)C1=O
InChIInChI=1S/C24H23BF3N5O9/c26-13-9-12(15(27)16(28)18(13)34)17(31-24(40)33-7-6-32(5-4-29)21(36)22(33)37)20(35)30-14-8-10-2-1-3-11(23(38)39)19(10)42-25(14)41/h1-3,9,14,17,34,41H,4-8,29H2,(H,30,35)(H,31,40)(H,38,39)/t14-,17+/m0/s1
InChIKeyAGGCSEJVCCOBMN-WMLDXEAASA-N
XLogP-0.97
TPSA211.83 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746309) is (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2cc(F)c(O)c(F)c2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is AGGCSEJVCCOBMN-WMLDXEAASA-N. The full InChI is InChI=1S/C24H23BF3N5O9/c26-13-9-12(15(27)16(28)18(13)34)17(31-24(40)33-7-6-32(5-4-29)21(36)22(33)37)20(35)30-14-8-10-2-1-3-11(23(38)39)19(10)42-25(14)41/h1-3,9,14,17,34,41H,4-8,29H2,(H,30,35)(H,31,40)(H,38,39)/t14-,17+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 593.28 g/mol, XLogP of -0.97, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,3,5-trifluoro-4-hydroxyphenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).