(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide

C21H28BN5O7 — CID 142485472

IUPAC(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide
SMILESCCN1CCN(C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O
InChIInChI=1S/C21H28BN5O7/c1-3-26-9-10-27(20(31)19(26)30)21(32)24-14(7-8-16(23)28)18(29)25-15-11-13-6-4-5-12(2)17(13)34-22(15)33/h4-6,14-15,33H,3,7-11H2,1-2H3,(H2,23,28)(H,24,32)(H,25,29)/t14-,15+/m1/s1
InChIKeyMRJJGXUHOGXVTN-CABCVRRESA-N
MW473.30 g/mol
LogP-1.53
Rot. Bonds7

About (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide

(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide (PubChem CID 142485472) has the molecular formula C21H28BN5O7 and a molecular weight of 473.30 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide
PubChem CID142485472
Molecular FormulaC21H28BN5O7
Molecular Weight473.30 g/mol
Exact Mass473.21
IUPAC Name(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide
SMILESCCN1CCN(C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O
InChIInChI=1S/C21H28BN5O7/c1-3-26-9-10-27(20(31)19(26)30)21(32)24-14(7-8-16(23)28)18(29)25-15-11-13-6-4-5-12(2)17(13)34-22(15)33/h4-6,14-15,33H,3,7-11H2,1-2H3,(H2,23,28)(H,24,32)(H,25,29)/t14-,15+/m1/s1
InChIKeyMRJJGXUHOGXVTN-CABCVRRESA-N
XLogP-1.53
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
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]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(Dihydroxyboranyl)methyl]-Nalpha-[(4-Ethyl-2,3-Dioxopiperazin-1-Yl)carbonyl]-D-Tyrosinamide
CID 49866865
US12173018, Example 17
CID 150041273
4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
CID 157233141
4-(2-fluoroethyl)-N-[(3R,4R)-4-hydroxy-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide
CID 160008750
[4-[1-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]phenyl]boronic acid
CID 161174173
4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
CID 162258891
[[(2S)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid
CID 134815185
2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214884
2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214893
2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214898
N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylcarbamoylamino)cyclohexyl]acetamide
CID 90214906
2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-(2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl)acetamide
CID 123144502

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide?
The IUPAC name of (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide (CID 142485472) is (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide.
What is the SMILES notation for (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide?
The canonical SMILES for (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide is CCN1CCN(C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O.
What is the InChIKey of (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide?
The InChIKey is MRJJGXUHOGXVTN-CABCVRRESA-N. The full InChI is InChI=1S/C21H28BN5O7/c1-3-26-9-10-27(20(31)19(26)30)21(32)24-14(7-8-16(23)28)18(29)25-15-11-13-6-4-5-12(2)17(13)34-22(15)33/h4-6,14-15,33H,3,7-11H2,1-2H3,(H2,23,28)(H,24,32)(H,25,29)/t14-,15+/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide?
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide has a molecular weight of 473.30 g/mol, XLogP of -1.53, 7 rotatable bonds, 4 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]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]pentanediamide is sourced from PubChem (CID 142485472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).