(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

C22H25BN6O8S — CID 150142515

IUPAC(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
SMILESCCN1CCN(C(=O)N[C@@](C)(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O
InChIInChI=1S/C22H25BN6O8S/c1-3-28-7-8-29(17(31)16(28)30)21(35)27-22(2,13-10-38-20(24)25-13)19(34)26-14-9-11-5-4-6-12(18(32)33)15(11)37-23(14)36/h4-6,10,14,36H,3,7-9H2,1-2H3,(H2,24,25)(H,26,34)(H,27,35)(H,32,33)/t14-,22+/m0/s1
InChIKeyFDOSTEIOHOULGB-RCDICMHDSA-N
MW544.36 g/mol
LogP-0.82
Rot. Bonds6

About (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

(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 (PubChem CID 150142515) has the molecular formula C22H25BN6O8S and a molecular weight of 544.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID150142515
Molecular FormulaC22H25BN6O8S
Molecular Weight544.36 g/mol
Exact Mass544.15
IUPAC Name(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
SMILESCCN1CCN(C(=O)N[C@@](C)(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O
InChIInChI=1S/C22H25BN6O8S/c1-3-28-7-8-29(17(31)16(28)30)21(35)27-22(2,13-10-38-20(24)25-13)19(34)26-14-9-11-5-4-6-12(18(32)33)15(11)37-23(14)36/h4-6,10,14,36H,3,7-9H2,1-2H3,(H2,24,25)(H,26,34)(H,27,35)(H,32,33)/t14-,22+/m0/s1
InChIKeyFDOSTEIOHOULGB-RCDICMHDSA-N
XLogP-0.82
TPSA204.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C(=O)N[C@@](C)(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2csc(N)n2)C(=O)C1=O.
What is the InChIKey of (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?
The InChIKey is FDOSTEIOHOULGB-RCDICMHDSA-N. The full InChI is InChI=1S/C22H25BN6O8S/c1-3-28-7-8-29(17(31)16(28)30)21(35)27-22(2,13-10-38-20(24)25-13)19(34)26-14-9-11-5-4-6-12(18(32)33)15(11)37-23(14)36/h4-6,10,14,36H,3,7-9H2,1-2H3,(H2,24,25)(H,26,34)(H,27,35)(H,32,33)/t14-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.36 g/mol, XLogP of -0.82, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 150142515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).