[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid

C16H21BN4O7 — CID 53326623

IUPAC[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O
InChIInChI=1S/C16H21BN4O7/c1-2-20-7-8-21(15(25)14(20)24)16(26)19-12(13(23)18-9-17(27)28)10-3-5-11(22)6-4-10/h3-6,12,22,27-28H,2,7-9H2,1H3,(H,18,23)(H,19,26)/t12-/m1/s1
InChIKeyXRLIDGHYXIREDT-GFCCVEGCSA-N
MW392.18 g/mol
LogP-2.04
Rot. Bonds6

About [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid

[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid (PubChem CID 53326623) has the molecular formula C16H21BN4O7 and a molecular weight of 392.18 g/mol. Its IUPAC name is [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid
PubChem CID53326623
Molecular FormulaC16H21BN4O7
Molecular Weight392.18 g/mol
Exact Mass392.15
IUPAC Name[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O
InChIInChI=1S/C16H21BN4O7/c1-2-20-7-8-21(15(25)14(20)24)16(26)19-12(13(23)18-9-17(27)28)10-3-5-11(22)6-4-10/h3-6,12,22,27-28H,2,7-9H2,1H3,(H,18,23)(H,19,26)/t12-/m1/s1
InChIKeyXRLIDGHYXIREDT-GFCCVEGCSA-N
XLogP-2.04
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic 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 [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid?
The IUPAC name of [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid (CID 53326623) is [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid.
What is the SMILES notation for [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid?
The canonical SMILES for [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid is CCN1CCN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O.
What is the InChIKey of [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid?
The InChIKey is XRLIDGHYXIREDT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21BN4O7/c1-2-20-7-8-21(15(25)14(20)24)16(26)19-12(13(23)18-9-17(27)28)10-3-5-11(22)6-4-10/h3-6,12,22,27-28H,2,7-9H2,1H3,(H,18,23)(H,19,26)/t12-/m1/s1.
What are the key properties of [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid?
[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid has a molecular weight of 392.18 g/mol, XLogP of -2.04, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]methylboronic acid is sourced from PubChem (CID 53326623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).