(2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C27H26N2O7S3 — CID 88694998

IUPAC(2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(c1ccc(NS(=O)(=O)Cc2ccccc2)cc1)C(S)CC(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C27H26N2O7S3/c30-22-9-5-4-8-20(22)26-29(21(15-38-26)27(33)34)24(31)14-23(37)25(32)18-10-12-19(13-11-18)28-39(35,36)16-17-6-2-1-3-7-17/h1-13,21,23,26,28,30,37H,14-16H2,(H,33,34)/t21-,23?,26+/m0/s1
InChIKeyXJJSTNLZJSYEGE-QTJDDQPJSA-N
MW586.71 g/mol
LogP3.93
Rot. Bonds10

About (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 88694998) has the molecular formula C27H26N2O7S3 and a molecular weight of 586.71 g/mol. Its IUPAC name is (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID88694998
Molecular FormulaC27H26N2O7S3
Molecular Weight586.71 g/mol
Exact Mass586.09
IUPAC Name(2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(c1ccc(NS(=O)(=O)Cc2ccccc2)cc1)C(S)CC(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C27H26N2O7S3/c30-22-9-5-4-8-20(22)26-29(21(15-38-26)27(33)34)24(31)14-23(37)25(32)18-10-12-19(13-11-18)28-39(35,36)16-17-6-2-1-3-7-17/h1-13,21,23,26,28,30,37H,14-16H2,(H,33,34)/t21-,23?,26+/m0/s1
InChIKeyXJJSTNLZJSYEGE-QTJDDQPJSA-N
XLogP3.93
TPSA141.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 88694998) is (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(c1ccc(NS(=O)(=O)Cc2ccccc2)cc1)C(S)CC(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)O.
What is the InChIKey of (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XJJSTNLZJSYEGE-QTJDDQPJSA-N. The full InChI is InChI=1S/C27H26N2O7S3/c30-22-9-5-4-8-20(22)26-29(21(15-38-26)27(33)34)24(31)14-23(37)25(32)18-10-12-19(13-11-18)28-39(35,36)16-17-6-2-1-3-7-17/h1-13,21,23,26,28,30,37H,14-16H2,(H,33,34)/t21-,23?,26+/m0/s1.
What are the key properties of (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 586.71 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-[4-[4-(benzylsulfonylamino)phenyl]-4-oxo-3-sulfanylbutanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 88694998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).