(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H26BFN6O10S — CID 160864148

IUPAC(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(NS(C)(=O)=O)cc2F)C(=O)C1=O
InChIInChI=1S/C24H26BFN6O10S/c1-3-31-7-8-32(22(35)21(31)34)24(38)29-18(17-15(26)10-13(11-27-17)30-43(2,40)41)20(33)28-16-9-12-5-4-6-14(23(36)37)19(12)42-25(16)39/h4-6,10-11,16,18,30,39H,3,7-9H2,1-2H3,(H,28,33)(H,29,38)(H,36,37)/t16-,18?/m0/s1
InChIKeySKWPDOLAWYGABP-ATNAJCNCSA-N
MW620.38 g/mol
LogP-1.13
Rot. Bonds8

About (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 160864148) has the molecular formula C24H26BFN6O10S and a molecular weight of 620.38 g/mol. Its IUPAC name is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID160864148
Molecular FormulaC24H26BFN6O10S
Molecular Weight620.38 g/mol
Exact Mass620.15
IUPAC Name(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(NS(C)(=O)=O)cc2F)C(=O)C1=O
InChIInChI=1S/C24H26BFN6O10S/c1-3-31-7-8-32(22(35)21(31)34)24(38)29-18(17-15(26)10-13(11-27-17)30-43(2,40)41)20(33)28-16-9-12-5-4-6-14(23(36)37)19(12)42-25(16)39/h4-6,10-11,16,18,30,39H,3,7-9H2,1-2H3,(H,28,33)(H,29,38)(H,36,37)/t16-,18?/m0/s1
InChIKeySKWPDOLAWYGABP-ATNAJCNCSA-N
XLogP-1.13
TPSA224.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.38
LogP ≤ 5-1.13
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-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]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-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 160864148) is (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCN1CCN(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2ncc(NS(C)(=O)=O)cc2F)C(=O)C1=O.
What is the InChIKey of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SKWPDOLAWYGABP-ATNAJCNCSA-N. The full InChI is InChI=1S/C24H26BFN6O10S/c1-3-31-7-8-32(22(35)21(31)34)24(38)29-18(17-15(26)10-13(11-27-17)30-43(2,40)41)20(33)28-16-9-12-5-4-6-14(23(36)37)19(12)42-25(16)39/h4-6,10-11,16,18,30,39H,3,7-9H2,1-2H3,(H,28,33)(H,29,38)(H,36,37)/t16-,18?/m0/s1.
What are the key properties of (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 620.38 g/mol, XLogP of -1.13, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[3-fluoro-5-(methanesulfonamido)-2-pyridinyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 160864148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).