(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide

C34H43N3O5S — CID 89172142

About (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 89172142) has the molecular formula C34H43N3O5S and a molecular weight of 605.80 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 89172142
• Molecular Formula: C34H43N3O5S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.29
• IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide
• SMILES: C=C/C(C)=C\C=C\CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)CSC1(C)C
• InChI: InChI=1S/C34H43N3O5S/c1-7-23(2)14-11-12-19-35-32(40)31-34(5,6)43-22-37(31)33(41)29(39)27(20-26-17-9-8-10-18-26)36-28(38)21-42-30-24(3)15-13-16-25(30)4/h7-18,27,29,31,39H,1,19-22H2,2-6H3,(H,35,40)(H,36,38)/b12-11+,23-14-/t27-,29-,31+/m0/s1
• InChIKey: NBXAKBFQDAADIN-LCNONXHNSA-N
• XLogP: 4.26
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide (CID 89172142) is (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide is C=C/C(C)=C\C=C\CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2c(C)cccc2C)CSC1(C)C.

What is the InChIKey of (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is NBXAKBFQDAADIN-LCNONXHNSA-N. The full InChI is InChI=1S/C34H43N3O5S/c1-7-23(2)14-11-12-19-35-32(40)31-34(5,6)43-22-37(31)33(41)29(39)27(20-26-17-9-8-10-18-26)36-28(38)21-42-30-24(3)15-13-16-25(30)4/h7-18,27,29,31,39H,1,19-22H2,2-6H3,(H,35,40)(H,36,38)/b12-11+,23-14-/t27-,29-,31+/m0/s1.

What are the key properties of (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 605.80 g/mol, XLogP of 4.26, 13 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-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2E,4Z)-5-methylhepta-2,4,6-trienyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 89172142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).