(4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C33H39N3O6S — CID 71228517

About (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 71228517) has the molecular formula C33H39N3O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 71228517
• Molecular Formula: C33H39N3O6S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.26
• IUPAC Name: (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CCOc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)[C@H]1C(=O)NCc1ccccc1C
• InChI: InChI=1S/C33H39N3O6S/c1-4-41-27-16-10-11-17-28(27)42-20-29(37)35-26(18-24-13-6-5-7-14-24)31(38)33(40)36-21-43-23(3)30(36)32(39)34-19-25-15-9-8-12-22(25)2/h5-17,23,26,30-31,38H,4,18-21H2,1-3H3,(H,34,39)(H,35,37)/t23?,26-,30-,31-/m0/s1
• InChIKey: FKWBWIUHILIBPD-XNAKHBPNSA-N
• XLogP: 3.47
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 71228517) is (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is CCOc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)[C@H]1C(=O)NCc1ccccc1C.

What is the InChIKey of (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is FKWBWIUHILIBPD-XNAKHBPNSA-N. The full InChI is InChI=1S/C33H39N3O6S/c1-4-41-27-16-10-11-17-28(27)42-20-29(37)35-26(18-24-13-6-5-7-14-24)31(38)33(40)36-21-43-23(3)30(36)32(39)34-19-25-15-9-8-12-22(25)2/h5-17,23,26,30-31,38H,4,18-21H2,1-3H3,(H,34,39)(H,35,37)/t23?,26-,30-,31-/m0/s1.

What are the key properties of (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 605.76 g/mol, XLogP of 3.47, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-3-[[2-(2-ethoxyphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71228517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).