2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C31H39F3N4O6S — CID 68713982

About 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid

2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 68713982) has the molecular formula C31H39F3N4O6S and a molecular weight of 652.74 g/mol. Its IUPAC name is 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 68713982
• Molecular Formula: C31H39F3N4O6S
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.25
• IUPAC Name: 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C31H39F3N4O6S/c1-16(2)26(31(42)43)37-28(40)27(17(3)4)44-21-7-5-18(6-8-21)15-36-29(41)30-38(9-10-45-30)25(39)13-20(35)11-19-12-23(33)24(34)14-22(19)32/h5-8,12,14,16-17,20,26-27,30H,9-11,13,15,35H2,1-4H3,(H,36,41)(H,37,40)(H,42,43)
• InChIKey: VBPGWIMRYLXRLS-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
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 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 68713982) is 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)cc1)C(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is VBPGWIMRYLXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N4O6S/c1-16(2)26(31(42)43)37-28(40)27(17(3)4)44-21-7-5-18(6-8-21)15-36-29(41)30-38(9-10-45-30)25(39)13-20(35)11-19-12-23(33)24(34)14-22(19)32/h5-8,12,14,16-17,20,26-27,30H,9-11,13,15,35H2,1-4H3,(H,36,41)(H,37,40)(H,42,43).

What are the key properties of 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 652.74 g/mol, XLogP of 3.21, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 68713982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).