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

C36H44N4O5S — CID 24866110

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

(4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 24866110) has the molecular formula C36H44N4O5S and a molecular weight of 644.84 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 24866110
• Molecular Formula: C36H44N4O5S
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.30
• IUPAC Name: (4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
• InChI: InChI=1S/C36H44N4O5S/c1-24-13-11-12-18-28(24)22-37-34(44)32-36(3,4)46-23-40(32)35(45)31(42)30(21-27-16-9-6-10-17-27)39-33(43)29(38-25(2)41)20-19-26-14-7-5-8-15-26/h5-18,29-32,42H,19-23H2,1-4H3,(H,37,44)(H,38,41)(H,39,43)/t29-,30+,31+,32-/m1/s1
• InChIKey: UMDOHKDFLZSEDN-OKDNLZPVSA-N
• XLogP: 3.52
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 24866110) is (4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

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

The canonical SMILES for (4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is CC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C.

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

The InChIKey is UMDOHKDFLZSEDN-OKDNLZPVSA-N. The full InChI is InChI=1S/C36H44N4O5S/c1-24-13-11-12-18-28(24)22-37-34(44)32-36(3,4)46-23-40(32)35(45)31(42)30(21-27-16-9-6-10-17-27)39-33(43)29(38-25(2)41)20-19-26-14-7-5-8-15-26/h5-18,29-32,42H,19-23H2,1-4H3,(H,37,44)(H,38,41)(H,39,43)/t29-,30+,31+,32-/m1/s1.

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

(4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 644.84 g/mol, XLogP of 3.52, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S,3S)-3-[[(2R)-2-acetamido-4-phenylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 24866110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).