(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide

C36H39N3O5S — CID 70995447

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

(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide (PubChem CID 70995447) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 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-naphthalen-1-yl-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-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 70995447
• Molecular Formula: C36H39N3O5S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.26
• IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C36H39N3O5S/c1-23-12-10-13-24(2)32(23)44-21-30(40)37-29(20-25-14-6-5-7-15-25)31(41)35(43)39-22-45-36(3,4)33(39)34(42)38-28-19-11-17-26-16-8-9-18-27(26)28/h5-19,29,31,33,41H,20-22H2,1-4H3,(H,37,40)(H,38,42)/t29-,31-,33+/m0/s1
• InChIKey: YWMUKSSSLVHDLF-FXFVSWTPSA-N
• XLogP: 5.24
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.24
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-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-naphthalen-1-yl-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-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide (CID 70995447) is (4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-naphthalen-1-yl-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-naphthalen-1-yl-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-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)Nc1cccc2ccccc12.

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

The InChIKey is YWMUKSSSLVHDLF-FXFVSWTPSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-23-12-10-13-24(2)32(23)44-21-30(40)37-29(20-25-14-6-5-7-15-25)31(41)35(43)39-22-45-36(3,4)33(39)34(42)38-28-19-11-17-26-16-8-9-18-27(26)28/h5-19,29,31,33,41H,20-22H2,1-4H3,(H,37,40)(H,38,42)/t29-,31-,33+/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-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide has a molecular weight of 625.79 g/mol, XLogP of 5.24, 10 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-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 70995447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).