(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide

C26H33F3N4O3S — CID 57498652

About (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide

(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 57498652) has the molecular formula C26H33F3N4O3S and a molecular weight of 538.64 g/mol. Its IUPAC name is (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide
• PubChem CID: 57498652
• Molecular Formula: C26H33F3N4O3S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.22
• IUPAC Name: (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide
• SMILES: CC(C)[C@H](CO)Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1
• InChI: InChI=1S/C26H33F3N4O3S/c1-15(2)23(14-34)32-19-5-3-16(4-6-19)13-31-25(36)26-33(7-8-37-26)24(35)11-18(30)9-17-10-21(28)22(29)12-20(17)27/h3-6,10,12,15,18,23,26,32,34H,7-9,11,13-14,30H2,1-2H3,(H,31,36)/t18-,23+,26+/m1/s1
• InChIKey: ZKEDTQAOIYYFKQ-LZECLLPCSA-N
• XLogP: 3.01
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide?

The IUPAC name of (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide (CID 57498652) is (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide.

What is the SMILES notation for (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide?

The canonical SMILES for (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide is CC(C)[C@H](CO)Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.

What is the InChIKey of (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide?

The InChIKey is ZKEDTQAOIYYFKQ-LZECLLPCSA-N. The full InChI is InChI=1S/C26H33F3N4O3S/c1-15(2)23(14-34)32-19-5-3-16(4-6-19)13-31-25(36)26-33(7-8-37-26)24(35)11-18(30)9-17-10-21(28)22(29)12-20(17)27/h3-6,10,12,15,18,23,26,32,34H,7-9,11,13-14,30H2,1-2H3,(H,31,36)/t18-,23+,26+/m1/s1.

What are the key properties of (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide?

(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 538.64 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 57498652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).