(4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C26H31Cl2N3O5S — CID 58805394

About (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58805394) has the molecular formula C26H31Cl2N3O5S and a molecular weight of 568.52 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 58805394
• Molecular Formula: C26H31Cl2N3O5S
• Molecular Weight: 568.52 g/mol
• Exact Mass: 567.14
• IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](C)NC(=O)COc2c(Cl)cccc2Cl)CSC1(C)C
• InChI: InChI=1S/C26H31Cl2N3O5S/c1-15-8-5-6-9-17(15)12-29-24(34)23-26(3,4)37-14-31(23)25(35)21(33)16(2)30-20(32)13-36-22-18(27)10-7-11-19(22)28/h5-11,16,21,23,33H,12-14H2,1-4H3,(H,29,34)(H,30,32)/t16-,21-,23+/m0/s1
• InChIKey: YHNDNWHXWVNGGL-JFJYTDJESA-N
• XLogP: 3.54
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58805394) is (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](C)NC(=O)COc2c(Cl)cccc2Cl)CSC1(C)C.

What is the InChIKey of (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is YHNDNWHXWVNGGL-JFJYTDJESA-N. The full InChI is InChI=1S/C26H31Cl2N3O5S/c1-15-8-5-6-9-17(15)12-29-24(34)23-26(3,4)37-14-31(23)25(35)21(33)16(2)30-20(32)13-36-22-18(27)10-7-11-19(22)28/h5-11,16,21,23,33H,12-14H2,1-4H3,(H,29,34)(H,30,32)/t16-,21-,23+/m0/s1.

What are the key properties of (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 568.52 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-3-[[2-(2,6-dichlorophenoxy)acetyl]amino]-2-hydroxybutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58805394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).