(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C22H25BN6O8S2 — CID 156746462

IUPAC(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(SC)c(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O
InChIInChI=1S/C22H25BN6O8S2/c1-3-28-6-7-29(19(32)18(28)31)22(35)27-15(11-9-39-21(24)25-11)17(30)26-13-8-10-4-5-12(38-2)14(20(33)34)16(10)37-23(13)36/h4-5,9,13,15,36H,3,6-8H2,1-2H3,(H2,24,25)(H,26,30)(H,27,35)(H,33,34)/t13-,15?/m0/s1
InChIKeyWUKQEEDLTDWVOX-CFMCSPIPSA-N
MW576.42 g/mol
LogP-0.27
Rot. Bonds7

About (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746462) has the molecular formula C22H25BN6O8S2 and a molecular weight of 576.42 g/mol. Its IUPAC name is (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746462
Molecular FormulaC22H25BN6O8S2
Molecular Weight576.42 g/mol
Exact Mass576.13
IUPAC Name(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(SC)c(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O
InChIInChI=1S/C22H25BN6O8S2/c1-3-28-6-7-29(19(32)18(28)31)22(35)27-15(11-9-39-21(24)25-11)17(30)26-13-8-10-4-5-12(38-2)14(20(33)34)16(10)37-23(13)36/h4-5,9,13,15,36H,3,6-8H2,1-2H3,(H2,24,25)(H,26,30)(H,27,35)(H,33,34)/t13-,15?/m0/s1
InChIKeyWUKQEEDLTDWVOX-CFMCSPIPSA-N
XLogP-0.27
TPSA204.49 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-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

Related Compounds

(3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147367516
(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-4-(4-ethyl-2,3-dioxopiperazin-1-yl)-4-oxobutanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 164768125
(3S)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161294977
(3R)-3-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 150364497
(3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746342
(3R)-3-[[(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 150142515
(3R)-3-[[2-(2,5-difluoro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746441
(3R)-3-[3-(2-amino-1,3-thiazol-4-yl)-3-[[4-(2-methylpropyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 148909513
sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
CID 88629749
(3R)-3-[[(2S)-2-(4-carboxy-2-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746333
(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160864148
(3R)-3-[[2-(3-acetamido-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 156746325

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746462) is (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3ccc(SC)c(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is WUKQEEDLTDWVOX-CFMCSPIPSA-N. The full InChI is InChI=1S/C22H25BN6O8S2/c1-3-28-6-7-29(19(32)18(28)31)22(35)27-15(11-9-39-21(24)25-11)17(30)26-13-8-10-4-5-12(38-2)14(20(33)34)16(10)37-23(13)36/h4-5,9,13,15,36H,3,6-8H2,1-2H3,(H2,24,25)(H,26,30)(H,27,35)(H,33,34)/t13-,15?/m0/s1.
What are the key properties of (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 576.42 g/mol, XLogP of -0.27, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).