(3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H23BF4N6O10S — CID 156746456

IUPAC(3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNS(=O)(=O)Nc1ccc(F)c([C@@H](NC(=O)N2CCN(CC(F)(F)F)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1
InChIInChI=1S/C24H23BF4N6O10S/c26-15-5-4-12(33-46(30,43)44)9-14(15)17(32-23(41)35-7-6-34(10-24(27,28)29)20(37)21(35)38)19(36)31-16-8-11-2-1-3-13(22(39)40)18(11)45-25(16)42/h1-5,9,16-17,33,42H,6-8,10H2,(H,31,36)(H,32,41)(H,39,40)(H2,30,43,44)/t16-,17+/m0/s1
InChIKeyWJGMEJHQQFZRNB-DLBZAZTESA-N
MW674.35 g/mol
LogP-0.74
Rot. Bonds8

About (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746456) has the molecular formula C24H23BF4N6O10S and a molecular weight of 674.35 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID156746456
Molecular FormulaC24H23BF4N6O10S
Molecular Weight674.35 g/mol
Exact Mass674.12
IUPAC Name(3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNS(=O)(=O)Nc1ccc(F)c([C@@H](NC(=O)N2CCN(CC(F)(F)F)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1
InChIInChI=1S/C24H23BF4N6O10S/c26-15-5-4-12(33-46(30,43)44)9-14(15)17(32-23(41)35-7-6-34(10-24(27,28)29)20(37)21(35)38)19(36)31-16-8-11-2-1-3-13(22(39)40)18(11)45-25(16)42/h1-5,9,16-17,33,42H,6-8,10H2,(H,31,36)(H,32,41)(H,39,40)(H2,30,43,44)/t16-,17+/m0/s1
InChIKeyWJGMEJHQQFZRNB-DLBZAZTESA-N
XLogP-0.74
TPSA237.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.35
LogP ≤ 5-0.74
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746456) is (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NS(=O)(=O)Nc1ccc(F)c([C@@H](NC(=O)N2CCN(CC(F)(F)F)C(=O)C2=O)C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1.
What is the InChIKey of (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is WJGMEJHQQFZRNB-DLBZAZTESA-N. The full InChI is InChI=1S/C24H23BF4N6O10S/c26-15-5-4-12(33-46(30,43)44)9-14(15)17(32-23(41)35-7-6-34(10-24(27,28)29)20(37)21(35)38)19(36)31-16-8-11-2-1-3-13(22(39)40)18(11)45-25(16)42/h1-5,9,16-17,33,42H,6-8,10H2,(H,31,36)(H,32,41)(H,39,40)(H2,30,43,44)/t16-,17+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 674.35 g/mol, XLogP of -0.74, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-[[2,3-dioxo-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]-2-[2-fluoro-5-(sulfamoylamino)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).