(3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H24BF2N5O8 — CID 156746697

IUPAC(3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)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)c2c(F)cccc2F)C(=O)C1=O
InChIInChI=1S/C24H24BF2N5O8/c26-14-5-2-6-15(27)17(14)18(30-24(38)32-10-9-31(8-7-28)21(34)22(32)35)20(33)29-16-11-12-3-1-4-13(23(36)37)19(12)40-25(16)39/h1-6,16,18,39H,7-11,28H2,(H,29,33)(H,30,38)(H,36,37)/t16-,18-/m0/s1
InChIKeyUDEFSLUJGNRWGR-WMZOPIPTSA-N
MW559.29 g/mol
LogP-0.82
Rot. Bonds7

About (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746697) has the molecular formula C24H24BF2N5O8 and a molecular weight of 559.29 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746697
Molecular FormulaC24H24BF2N5O8
Molecular Weight559.29 g/mol
Exact Mass559.17
IUPAC Name(3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)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)c2c(F)cccc2F)C(=O)C1=O
InChIInChI=1S/C24H24BF2N5O8/c26-14-5-2-6-15(27)17(14)18(30-24(38)32-10-9-31(8-7-28)21(34)22(32)35)20(33)29-16-11-12-3-1-4-13(23(36)37)19(12)40-25(16)39/h1-6,16,18,39H,7-11,28H2,(H,29,33)(H,30,38)(H,36,37)/t16-,18-/m0/s1
InChIKeyUDEFSLUJGNRWGR-WMZOPIPTSA-N
XLogP-0.82
TPSA191.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.29
LogP ≤ 5-0.82
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-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746697) is (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)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)c2c(F)cccc2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is UDEFSLUJGNRWGR-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H24BF2N5O8/c26-14-5-2-6-15(27)17(14)18(30-24(38)32-10-9-31(8-7-28)21(34)22(32)35)20(33)29-16-11-12-3-1-4-13(23(36)37)19(12)40-25(16)39/h1-6,16,18,39H,7-11,28H2,(H,29,33)(H,30,38)(H,36,37)/t16-,18-/m0/s1.
What are the key properties of (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 559.29 g/mol, XLogP of -0.82, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-[[4-(2-aminoethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-(2,6-difluorophenyl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).