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

C21H25BFN3O9 — CID 158090234

IUPAC(3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESC[C@@H](O)[C@@H](NC(=O)N1CCN(CCF)C(=O)C1=O)C(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C21H25BFN3O9/c1-11(27)16(24-21(33)26-8-7-25(6-5-23)18(29)19(26)30)15(28)10-13-9-12-3-2-4-14(20(31)32)17(12)35-22(13)34/h2-4,11,13,16,27,34H,5-10H2,1H3,(H,24,33)(H,31,32)/t11-,13-,16-/m1/s1
InChIKeyFNZZMCJBOCCCPK-AXAPSJFSSA-N
MW493.25 g/mol
LogP-0.77
Rot. Bonds8

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

(3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158090234) has the molecular formula C21H25BFN3O9 and a molecular weight of 493.25 g/mol. Its IUPAC name is (3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID158090234
Molecular FormulaC21H25BFN3O9
Molecular Weight493.25 g/mol
Exact Mass493.17
IUPAC Name(3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESC[C@@H](O)[C@@H](NC(=O)N1CCN(CCF)C(=O)C1=O)C(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C21H25BFN3O9/c1-11(27)16(24-21(33)26-8-7-25(6-5-23)18(29)19(26)30)15(28)10-13-9-12-3-2-4-14(20(31)32)17(12)35-22(13)34/h2-4,11,13,16,27,34H,5-10H2,1H3,(H,24,33)(H,31,32)/t11-,13-,16-/m1/s1
InChIKeyFNZZMCJBOCCCPK-AXAPSJFSSA-N
XLogP-0.77
TPSA173.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
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-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Related Compounds

(3R)-3-[(3R)-3-cyclopentyl-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 157130502
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-[4-(2-fluoroethoxy)phenyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158517555
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxo-5-sulfamoylpentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158537903
N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 160810431
(3R)-3-[[2-(2,6-difluoro-4-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 156746680
(3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159378085
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-6-oxo-1H-pyridin-2-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158487864
(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
(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
4-(2-fluoroethyl)-N-[1-(3-fluoro-5-hydroxy-2-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
CID 158386273
(3R)-3-[3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-hydroxy-3-methyl-2-pyridinyl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161222417
N-[(3R,4R)-4-(2-amino-2-oxoethoxy)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 158387996

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158090234) is (3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is C[C@@H](O)[C@@H](NC(=O)N1CCN(CCF)C(=O)C1=O)C(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is FNZZMCJBOCCCPK-AXAPSJFSSA-N. The full InChI is InChI=1S/C21H25BFN3O9/c1-11(27)16(24-21(33)26-8-7-25(6-5-23)18(29)19(26)30)15(28)10-13-9-12-3-2-4-14(20(31)32)17(12)35-22(13)34/h2-4,11,13,16,27,34H,5-10H2,1H3,(H,24,33)(H,31,32)/t11-,13-,16-/m1/s1.
What are the key properties of (3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 493.25 g/mol, XLogP of -0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R,4R)-3-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-4-hydroxy-2-oxopentyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158090234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).