(2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate

C33H38F2N4O6 — CID 134167250

About (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate (PubChem CID 134167250) has the molecular formula C33H38F2N4O6 and a molecular weight of 624.69 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate
• PubChem CID: 134167250
• Molecular Formula: C33H38F2N4O6
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.28
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNCC(=O)ON1C(=O)CCC1=O)C(=O)CO
• InChI: InChI=1S/C33H38F2N4O6/c1-33(2,3)32(38(30(43)21-40)15-7-14-36-18-31(44)45-39-28(41)12-13-29(39)42)27-16-23(25-17-24(34)10-11-26(25)35)20-37(27)19-22-8-5-4-6-9-22/h4-6,8-11,16-17,20,32,36,40H,7,12-15,18-19,21H2,1-3H3/t32-/m0/s1
• InChIKey: AETGBZMCTOBHOO-YTTGMZPUSA-N
• XLogP: 3.98
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate (CID 134167250) is (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNCC(=O)ON1C(=O)CCC1=O)C(=O)CO.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate?

The InChIKey is AETGBZMCTOBHOO-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H38F2N4O6/c1-33(2,3)32(38(30(43)21-40)15-7-14-36-18-31(44)45-39-28(41)12-13-29(39)42)27-16-23(25-17-24(34)10-11-26(25)35)20-37(27)19-22-8-5-4-6-9-22/h4-6,8-11,16-17,20,32,36,40H,7,12-15,18-19,21H2,1-3H3/t32-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate?

(2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate has a molecular weight of 624.69 g/mol, XLogP of 3.98, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]acetate is sourced from PubChem (CID 134167250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).