(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C20H22BF3N4O9 — CID 146983868

IUPAC(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)[C@H](O)C(F)F)C(=O)C1=O
InChIInChI=1S/C20H22BF3N4O9/c1-2-27-5-6-28(18(32)17(27)31)20(35)26-12(13(29)15(23)24)16(30)25-10-7-8-3-4-9(22)11(19(33)34)14(8)37-21(10)36/h3-4,10,12-13,15,29,36H,2,5-7H2,1H3,(H,25,30)(H,26,35)(H,33,34)/t10-,12-,13-/m0/s1
InChIKeyAOVVBXNEOIYCPM-DRZSPHRISA-N
MW530.22 g/mol
LogP-1.64
Rot. Bonds7

About (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 146983868) has the molecular formula C20H22BF3N4O9 and a molecular weight of 530.22 g/mol. Its IUPAC name is (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID146983868
Molecular FormulaC20H22BF3N4O9
Molecular Weight530.22 g/mol
Exact Mass530.14
IUPAC Name(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)[C@H](O)C(F)F)C(=O)C1=O
InChIInChI=1S/C20H22BF3N4O9/c1-2-27-5-6-28(18(32)17(27)31)20(35)26-12(13(29)15(23)24)16(30)25-10-7-8-3-4-9(22)11(19(33)34)14(8)37-21(10)36/h3-4,10,12-13,15,29,36H,2,5-7H2,1H3,(H,25,30)(H,26,35)(H,33,34)/t10-,12-,13-/m0/s1
InChIKeyAOVVBXNEOIYCPM-DRZSPHRISA-N
XLogP-1.64
TPSA185.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.22
LogP ≤ 5-1.64
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-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-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-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 146983868) is (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2Cc3ccc(F)c(C(=O)O)c3OB2O)[C@H](O)C(F)F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is AOVVBXNEOIYCPM-DRZSPHRISA-N. The full InChI is InChI=1S/C20H22BF3N4O9/c1-2-27-5-6-28(18(32)17(27)31)20(35)26-12(13(29)15(23)24)16(30)25-10-7-8-3-4-9(22)11(19(33)34)14(8)37-21(10)36/h3-4,10,12-13,15,29,36H,2,5-7H2,1H3,(H,25,30)(H,26,35)(H,33,34)/t10-,12-,13-/m0/s1.
What are the key properties of (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 530.22 g/mol, XLogP of -1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4,4-difluoro-3-hydroxybutanoyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 146983868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).