(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C21H26N2O7S4 — CID 88737707

IUPAC(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@@H](CC(S)C(S)C(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C21H26N2O7S4/c1-10(17(25)22-9-33-7-12(22)20(27)28)6-15(31)16(32)18(26)23-13(21(29)30)8-34-19(23)11-4-2-3-5-14(11)24/h2-5,10,12-13,15-16,19,24,31-32H,6-9H2,1H3,(H,27,28)(H,29,30)/t10-,12-,13-,15?,16?,19?/m0/s1
InChIKeyJQHXVYOKTJDKLX-WZTRYKEDSA-N
MW546.71 g/mol
LogP2.03
Rot. Bonds8

About (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 88737707) has the molecular formula C21H26N2O7S4 and a molecular weight of 546.71 g/mol. Its IUPAC name is (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID88737707
Molecular FormulaC21H26N2O7S4
Molecular Weight546.71 g/mol
Exact Mass546.06
IUPAC Name(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@@H](CC(S)C(S)C(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C21H26N2O7S4/c1-10(17(25)22-9-33-7-12(22)20(27)28)6-15(31)16(32)18(26)23-13(21(29)30)8-34-19(23)11-4-2-3-5-14(11)24/h2-5,10,12-13,15-16,19,24,31-32H,6-9H2,1H3,(H,27,28)(H,29,30)/t10-,12-,13-,15?,16?,19?/m0/s1
InChIKeyJQHXVYOKTJDKLX-WZTRYKEDSA-N
XLogP2.03
TPSA135.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 88737707) is (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is C[C@@H](CC(S)C(S)C(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JQHXVYOKTJDKLX-WZTRYKEDSA-N. The full InChI is InChI=1S/C21H26N2O7S4/c1-10(17(25)22-9-33-7-12(22)20(27)28)6-15(31)16(32)18(26)23-13(21(29)30)8-34-19(23)11-4-2-3-5-14(11)24/h2-5,10,12-13,15-16,19,24,31-32H,6-9H2,1H3,(H,27,28)(H,29,30)/t10-,12-,13-,15?,16?,19?/m0/s1.
What are the key properties of (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 546.71 g/mol, XLogP of 2.03, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 88737707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).