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

C32H37N3O5S — CID 71228515

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

(4R)-3-[(2S,3S)-2-hydroxy-3-(2-phenoxypropanoylamino)-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 71228515) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-3-(2-phenoxypropanoylamino)-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-2-hydroxy-3-(2-phenoxypropanoylamino)-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 71228515
• Molecular Formula: C32H37N3O5S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.25
• IUPAC Name: (4R)-3-[(2S,3S)-2-hydroxy-3-(2-phenoxypropanoylamino)-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@@H]1C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccccc1
• InChI: InChI=1S/C32H37N3O5S/c1-21-12-10-11-15-25(21)19-33-31(38)28-23(3)41-20-35(28)32(39)29(36)27(18-24-13-6-4-7-14-24)34-30(37)22(2)40-26-16-8-5-9-17-26/h4-17,22-23,27-29,36H,18-20H2,1-3H3,(H,33,38)(H,34,37)/t22?,23?,27-,28-,29-/m0/s1
• InChIKey: QELVNAWYRARCJL-DNJDVTNYSA-N
• XLogP: 3.46
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-3-(2-phenoxypropanoylamino)-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 71228515) is (4R)-3-[(2S,3S)-2-hydroxy-3-(2-phenoxypropanoylamino)-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for (4R)-3-[(2S,3S)-2-hydroxy-3-(2-phenoxypropanoylamino)-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccccc1.

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

The InChIKey is QELVNAWYRARCJL-DNJDVTNYSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-21-12-10-11-15-25(21)19-33-31(38)28-23(3)41-20-35(28)32(39)29(36)27(18-24-13-6-4-7-14-24)34-30(37)22(2)40-26-16-8-5-9-17-26/h4-17,22-23,27-29,36H,18-20H2,1-3H3,(H,33,38)(H,34,37)/t22?,23?,27-,28-,29-/m0/s1.

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

(4R)-3-[(2S,3S)-2-hydroxy-3-(2-phenoxypropanoylamino)-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 575.73 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-2-hydroxy-3-(2-phenoxypropanoylamino)-4-phenylbutanoyl]-5-methyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71228515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).