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

C26H29BFN5O11S — CID 150914724

IUPAC(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(S(=O)(=O)NCCO)cc1)C2
InChIInChI=1S/C26H29BFN5O11S/c28-8-10-32-11-12-33(24(37)23(32)36)26(40)31-20(15-4-6-17(7-5-15)45(42,43)29-9-13-34)22(35)30-19-14-16-2-1-3-18(25(38)39)21(16)44-27(19)41/h1-7,19-20,29,34,41H,8-14H2,(H,30,35)(H,31,40)(H,38,39)/t19-,20?/m0/s1
InChIKeyLCSZXOWAWXCPJN-XJDOXCRVSA-N
MW649.42 g/mol
LogP-1.81
Rot. Bonds11

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

(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 150914724) has the molecular formula C26H29BFN5O11S and a molecular weight of 649.42 g/mol. Its IUPAC name is (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID150914724
Molecular FormulaC26H29BFN5O11S
Molecular Weight649.42 g/mol
Exact Mass649.17
IUPAC Name(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(S(=O)(=O)NCCO)cc1)C2
InChIInChI=1S/C26H29BFN5O11S/c28-8-10-32-11-12-33(24(37)23(32)36)26(40)31-20(15-4-6-17(7-5-15)45(42,43)29-9-13-34)22(35)30-19-14-16-2-1-3-18(25(38)39)21(16)44-27(19)41/h1-7,19-20,29,34,41H,8-14H2,(H,30,35)(H,31,40)(H,38,39)/t19-,20?/m0/s1
InChIKeyLCSZXOWAWXCPJN-XJDOXCRVSA-N
XLogP-1.81
TPSA231.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.42
LogP ≤ 5-1.81
H-Bond Donors ≤ 56
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-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 150914724) is (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCN(CCF)C(=O)C1=O)c1ccc(S(=O)(=O)NCCO)cc1)C2.
What is the InChIKey of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is LCSZXOWAWXCPJN-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H29BFN5O11S/c28-8-10-32-11-12-33(24(37)23(32)36)26(40)31-20(15-4-6-17(7-5-15)45(42,43)29-9-13-34)22(35)30-19-14-16-2-1-3-18(25(38)39)21(16)44-27(19)41/h1-7,19-20,29,34,41H,8-14H2,(H,30,35)(H,31,40)(H,38,39)/t19-,20?/m0/s1.
What are the key properties of (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 649.42 g/mol, XLogP of -1.81, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[[4-(2-fluoroethyl)-2,3-dioxopiperazine-1-carbonyl]amino]-2-[4-(2-hydroxyethylsulfamoyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 150914724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).