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

C28H36F3N5O4S — CID 70296850

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

(2S)-3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 70296850) has the molecular formula C28H36F3N5O4S and a molecular weight of 595.69 g/mol. Its IUPAC name is (2S)-3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide
• PubChem CID: 70296850
• Molecular Formula: C28H36F3N5O4S
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.24
• IUPAC Name: (2S)-3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide
• SMILES: CC(C)C(Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)cc1)C(=O)NCCO
• InChI: InChI=1S/C28H36F3N5O4S/c1-16(2)25(26(39)33-7-9-37)35-20-5-3-17(4-6-20)15-34-27(40)28-36(8-10-41-28)24(38)13-19(32)11-18-12-22(30)23(31)14-21(18)29/h3-6,12,14,16,19,25,28,35,37H,7-11,13,15,32H2,1-2H3,(H,33,39)(H,34,40)/t19?,25?,28-/m0/s1
• InChIKey: ICMJSYUWWZIMDO-UDVHGGMNSA-N
• XLogP: 2.13
• TPSA: 136.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide (CID 70296850) is (2S)-3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide.

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

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

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

The InChIKey is ICMJSYUWWZIMDO-UDVHGGMNSA-N. The full InChI is InChI=1S/C28H36F3N5O4S/c1-16(2)25(26(39)33-7-9-37)35-20-5-3-17(4-6-20)15-34-27(40)28-36(8-10-41-28)24(38)13-19(32)11-18-12-22(30)23(31)14-21(18)29/h3-6,12,14,16,19,25,28,35,37H,7-11,13,15,32H2,1-2H3,(H,33,39)(H,34,40)/t19?,25?,28-/m0/s1.

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

(2S)-3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 595.69 g/mol, XLogP of 2.13, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 70296850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).