(2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid

C26H24N6O9S — CID 136999448

IUPAC(2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid
SMILESNN=Cc1ccc2nc(-c3cc(CC(=O)N[C@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C26H24N6O9S/c27-29-11-12-1-3-18-19(7-12)32-25(31-18)17-6-13(8-22(34)30-20(26(38)39)10-23(35)36)5-16(24(17)37)15-9-14(42(28,40)41)2-4-21(15)33/h1-7,9,11,20,33,37H,8,10,27H2,(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,28,40,41)/t20-/m1/s1
InChIKeyVMABSNZLLZXNRE-HXUWFJFHSA-N
MW596.58 g/mol
LogP0.83
Rot. Bonds10

About (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid

(2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid (PubChem CID 136999448) has the molecular formula C26H24N6O9S and a molecular weight of 596.58 g/mol. Its IUPAC name is (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid
PubChem CID136999448
Molecular FormulaC26H24N6O9S
Molecular Weight596.58 g/mol
Exact Mass596.13
IUPAC Name(2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid
SMILESNN=Cc1ccc2nc(-c3cc(CC(=O)N[C@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C26H24N6O9S/c27-29-11-12-1-3-18-19(7-12)32-25(31-18)17-6-13(8-22(34)30-20(26(38)39)10-23(35)36)5-16(24(17)37)15-9-14(42(28,40)41)2-4-21(15)33/h1-7,9,11,20,33,37H,8,10,27H2,(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,28,40,41)/t20-/m1/s1
InChIKeyVMABSNZLLZXNRE-HXUWFJFHSA-N
XLogP0.83
TPSA271.38 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 50.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic 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 (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid (CID 136999448) is (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid is NN=Cc1ccc2nc(-c3cc(CC(=O)N[C@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid?
The InChIKey is VMABSNZLLZXNRE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24N6O9S/c27-29-11-12-1-3-18-19(7-12)32-25(31-18)17-6-13(8-22(34)30-20(26(38)39)10-23(35)36)5-16(24(17)37)15-9-14(42(28,40)41)2-4-21(15)33/h1-7,9,11,20,33,37H,8,10,27H2,(H,30,34)(H,31,32)(H,35,36)(H,38,39)(H2,28,40,41)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid?
(2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid has a molecular weight of 596.58 g/mol, XLogP of 0.83, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-5-(6-methanehydrazonoyl-1H-benzimidazol-2-yl)phenyl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 136999448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).