2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid

C31H38F3N3O7S — CID 69096189

About 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid

2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid (PubChem CID 69096189) has the molecular formula C31H38F3N3O7S and a molecular weight of 653.72 g/mol. Its IUPAC name is 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid
• PubChem CID: 69096189
• Molecular Formula: C31H38F3N3O7S
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.24
• IUPAC Name: 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid
• SMILES: CCC(C)(NC(=O)C1SCCN1C(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)c1ccc(OCC(=O)O)cc1
• InChI: InChI=1S/C31H38F3N3O7S/c1-6-31(5,19-7-9-21(10-8-19)43-17-26(39)40)36-27(41)28-37(11-12-45-28)25(38)15-20(35-29(42)44-30(2,3)4)13-18-14-23(33)24(34)16-22(18)32/h7-10,14,16,20,28H,6,11-13,15,17H2,1-5H3,(H,35,42)(H,36,41)(H,39,40)
• InChIKey: GQQHIFWBBYVIMW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
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-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid (CID 69096189) is 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid is CCC(C)(NC(=O)C1SCCN1C(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C)c1ccc(OCC(=O)O)cc1.

What is the InChIKey of 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid?

The InChIKey is GQQHIFWBBYVIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O7S/c1-6-31(5,19-7-9-21(10-8-19)43-17-26(39)40)36-27(41)28-37(11-12-45-28)25(38)15-20(35-29(42)44-30(2,3)4)13-18-14-23(33)24(34)16-22(18)32/h7-10,14,16,20,28H,6,11-13,15,17H2,1-5H3,(H,35,42)(H,36,41)(H,39,40).

What are the key properties of 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid?

2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid has a molecular weight of 653.72 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]butan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 69096189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).