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

C16H22BN5O6 — CID 134814907

IUPAC[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(N)cc2)C(=O)C1=O
InChIInChI=1S/C16H22BN5O6/c1-2-21-7-8-22(15(25)14(21)24)16(26)20-12(13(23)19-9-17(27)28)10-3-5-11(18)6-4-10/h3-6,12,27-28H,2,7-9,18H2,1H3,(H,19,23)(H,20,26)/t12-/m1/s1
InChIKeyOYTCTWUGQSYSLU-GFCCVEGCSA-N
MW391.19 g/mol
LogP-2.16
Rot. Bonds6

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

[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid (PubChem CID 134814907) has the molecular formula C16H22BN5O6 and a molecular weight of 391.19 g/mol. Its IUPAC name is [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid
PubChem CID134814907
Molecular FormulaC16H22BN5O6
Molecular Weight391.19 g/mol
Exact Mass391.17
IUPAC Name[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(N)cc2)C(=O)C1=O
InChIInChI=1S/C16H22BN5O6/c1-2-21-7-8-22(15(25)14(21)24)16(26)20-12(13(23)19-9-17(27)28)10-3-5-11(18)6-4-10/h3-6,12,27-28H,2,7-9,18H2,1H3,(H,19,23)(H,20,26)/t12-/m1/s1
InChIKeyOYTCTWUGQSYSLU-GFCCVEGCSA-N
XLogP-2.16
TPSA165.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 5-2.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid with MolForge

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Related Compounds

(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetate
CID 7021031
N-(2-amino-2-oxo-1-phenylethyl)-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 19833690
[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate
CID 173444536
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetate
CID 7157273
4-ethyl-N-[2-(methylamino)-2-oxo-1-phenylethyl]-2,3-dioxopiperazine-1-carboxamide;yttrium
CID 59188807
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl chloride
CID 13212084
sodium;(6R,7S)-3-(acetyloxymethyl)-7-[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173424951
S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate
CID 152768522
4-ethyl-N-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
CID 54165696
[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenyl] N-[9-[[4-[1-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2,2-dimethylpropyl]phenoxy]carbonylamino]nonyl]carbamate
CID 58895669
(2S,5R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59024672
potassium 6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23672200

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid?
The IUPAC name of [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid (CID 134814907) is [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid.
What is the SMILES notation for [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid?
The canonical SMILES for [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid is CCN1CCN(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(N)cc2)C(=O)C1=O.
What is the InChIKey of [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid?
The InChIKey is OYTCTWUGQSYSLU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22BN5O6/c1-2-21-7-8-22(15(25)14(21)24)16(26)20-12(13(23)19-9-17(27)28)10-3-5-11(18)6-4-10/h3-6,12,27-28H,2,7-9,18H2,1H3,(H,19,23)(H,20,26)/t12-/m1/s1.
What are the key properties of [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid?
[[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid has a molecular weight of 391.19 g/mol, XLogP of -2.16, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-(4-aminophenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]methylboronic acid is sourced from PubChem (CID 134814907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).