(3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C20H26BN5O8 — CID 150041273

IUPAC(3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@H](CCN)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O
InChIInChI=1S/C20H26BN5O8/c1-2-25-8-9-26(18(29)17(25)28)20(32)23-13(6-7-22)16(27)24-14-10-11-4-3-5-12(19(30)31)15(11)34-21(14)33/h3-5,13-14,33H,2,6-10,22H2,1H3,(H,23,32)(H,24,27)(H,30,31)/t13-,14+/m1/s1
InChIKeyDJIDPADBAYLLKB-KGLIPLIRSA-N
MW475.27 g/mol
LogP-2.06
Rot. Bonds7

About (3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150041273) has the molecular formula C20H26BN5O8 and a molecular weight of 475.27 g/mol. Its IUPAC name is (3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150041273
Molecular FormulaC20H26BN5O8
Molecular Weight475.27 g/mol
Exact Mass475.19
IUPAC Name(3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@H](CCN)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O
InChIInChI=1S/C20H26BN5O8/c1-2-25-8-9-26(18(29)17(25)28)20(32)23-13(6-7-22)16(27)24-14-10-11-4-3-5-12(19(30)31)15(11)34-21(14)33/h3-5,13-14,33H,2,6-10,22H2,1H3,(H,23,32)(H,24,27)(H,30,31)/t13-,14+/m1/s1
InChIKeyDJIDPADBAYLLKB-KGLIPLIRSA-N
XLogP-2.06
TPSA191.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 5-2.06
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-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]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-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150041273) is (3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)N[C@H](CCN)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DJIDPADBAYLLKB-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H26BN5O8/c1-2-25-8-9-26(18(29)17(25)28)20(32)23-13(6-7-22)16(27)24-14-10-11-4-3-5-12(19(30)31)15(11)34-21(14)33/h3-5,13-14,33H,2,6-10,22H2,1H3,(H,23,32)(H,24,27)(H,30,31)/t13-,14+/m1/s1.
What are the key properties of (3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 475.27 g/mol, XLogP of -2.06, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-4-amino-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]butanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150041273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).