3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid

C26H26N2O9S — CID 57411452

IUPAC3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C26H26N2O9S/c29-22-20(14-27-38(35,36)19-11-5-10-18(13-19)25(32)33)37-26(34)21(23(22)30)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,26-27,29-30,34H,14H2,(H,28,31)(H,32,33)/t20-,21-,22-,23-,26?/m1/s1
InChIKeyALWSLTBGKQGBSS-GOYMMELRSA-N
MW542.57 g/mol
LogP0.57
Rot. Bonds8

About 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid

3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid (PubChem CID 57411452) has the molecular formula C26H26N2O9S and a molecular weight of 542.57 g/mol. Its IUPAC name is 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid
PubChem CID57411452
Molecular FormulaC26H26N2O9S
Molecular Weight542.57 g/mol
Exact Mass542.14
IUPAC Name3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C26H26N2O9S/c29-22-20(14-27-38(35,36)19-11-5-10-18(13-19)25(32)33)37-26(34)21(23(22)30)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,26-27,29-30,34H,14H2,(H,28,31)(H,32,33)/t20-,21-,22-,23-,26?/m1/s1
InChIKeyALWSLTBGKQGBSS-GOYMMELRSA-N
XLogP0.57
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid (CID 57411452) is 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)NC[C@H]2OC(O)[C@H](NC(=O)c3cccc(-c4ccccc4)c3)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid?
The InChIKey is ALWSLTBGKQGBSS-GOYMMELRSA-N. The full InChI is InChI=1S/C26H26N2O9S/c29-22-20(14-27-38(35,36)19-11-5-10-18(13-19)25(32)33)37-26(34)21(23(22)30)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,26-27,29-30,34H,14H2,(H,28,31)(H,32,33)/t20-,21-,22-,23-,26?/m1/s1.
What are the key properties of 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid?
3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid has a molecular weight of 542.57 g/mol, XLogP of 0.57, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(3-phenylbenzoyl)amino]oxan-2-yl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 57411452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).