(3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H25BFN5O10 — CID 156746541

IUPAC(3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(=O)c1ccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1O
InChIInChI=1S/C25H25BFN5O10/c27-6-7-31-8-9-32(23(37)22(31)36)25(40)30-18(12-4-5-14(20(28)34)16(33)10-12)21(35)29-17-11-13-2-1-3-15(24(38)39)19(13)42-26(17)41/h1-5,10,17-18,33,41H,6-9,11H2,(H2,28,34)(H,29,35)(H,30,40)(H,38,39)/t17-,18?/m0/s1
InChIKeyGDFZTDMYPZKBCG-ZENAZSQFSA-N
MW585.31 g/mol
LogP-1.28
Rot. Bonds8

About (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746541) has the molecular formula C25H25BFN5O10 and a molecular weight of 585.31 g/mol. Its IUPAC name is (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746541
Molecular FormulaC25H25BFN5O10
Molecular Weight585.31 g/mol
Exact Mass585.17
IUPAC Name(3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNC(=O)c1ccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1O
InChIInChI=1S/C25H25BFN5O10/c27-6-7-31-8-9-32(23(37)22(31)36)25(40)30-18(12-4-5-14(20(28)34)16(33)10-12)21(35)29-17-11-13-2-1-3-15(24(38)39)19(13)42-26(17)41/h1-5,10,17-18,33,41H,6-9,11H2,(H2,28,34)(H,29,35)(H,30,40)(H,38,39)/t17-,18?/m0/s1
InChIKeyGDFZTDMYPZKBCG-ZENAZSQFSA-N
XLogP-1.28
TPSA228.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.31
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]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-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746541) is (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NC(=O)c1ccc(C(NC(=O)N2CCN(CCF)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1O.
What is the InChIKey of (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GDFZTDMYPZKBCG-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H25BFN5O10/c27-6-7-31-8-9-32(23(37)22(31)36)25(40)30-18(12-4-5-14(20(28)34)16(33)10-12)21(35)29-17-11-13-2-1-3-15(24(38)39)19(13)42-26(17)41/h1-5,10,17-18,33,41H,6-9,11H2,(H2,28,34)(H,29,35)(H,30,40)(H,38,39)/t17-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 585.31 g/mol, XLogP of -1.28, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(4-carbamoyl-3-hydroxyphenyl)-2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).