(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C23H24BN5O9 — CID 150265020

IUPAC(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)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)c2ccc(=O)[nH]c2)C(=O)C1=O
InChIInChI=1S/C23H24BN5O9/c1-2-28-8-9-29(21(33)20(28)32)23(36)27-17(13-6-7-16(30)25-11-13)19(31)26-15-10-12-4-3-5-14(22(34)35)18(12)38-24(15)37/h3-7,11,15,17,37H,2,8-10H2,1H3,(H,25,30)(H,26,31)(H,27,36)(H,34,35)/t15-,17?/m0/s1
InChIKeyGCIXHEVKHOMKFN-MYJWUSKBSA-N
MW525.28 g/mol
LogP-1.35
Rot. Bonds6

About (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150265020) has the molecular formula C23H24BN5O9 and a molecular weight of 525.28 g/mol. Its IUPAC name is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150265020
Molecular FormulaC23H24BN5O9
Molecular Weight525.28 g/mol
Exact Mass525.17
IUPAC Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)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)c2ccc(=O)[nH]c2)C(=O)C1=O
InChIInChI=1S/C23H24BN5O9/c1-2-28-8-9-29(21(33)20(28)32)23(36)27-17(13-6-7-16(30)25-11-13)19(31)26-15-10-12-4-3-5-14(22(34)35)18(12)38-24(15)37/h3-7,11,15,17,37H,2,8-10H2,1H3,(H,25,30)(H,26,31)(H,27,36)(H,34,35)/t15-,17?/m0/s1
InChIKeyGCIXHEVKHOMKFN-MYJWUSKBSA-N
XLogP-1.35
TPSA198.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.28
LogP ≤ 5-1.35
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'}

Analyze (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150265020) is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)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)c2ccc(=O)[nH]c2)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GCIXHEVKHOMKFN-MYJWUSKBSA-N. The full InChI is InChI=1S/C23H24BN5O9/c1-2-28-8-9-29(21(33)20(28)32)23(36)27-17(13-6-7-16(30)25-11-13)19(31)26-15-10-12-4-3-5-14(22(34)35)18(12)38-24(15)37/h3-7,11,15,17,37H,2,8-10H2,1H3,(H,25,30)(H,26,31)(H,27,36)(H,34,35)/t15-,17?/m0/s1.
What are the key properties of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)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-(6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 525.28 g/mol, XLogP of -1.35, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150265020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).