2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid

C42H52F5N7O8 — CID 145216222

About 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid

2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 145216222) has the molecular formula C42H52F5N7O8 and a molecular weight of 877.91 g/mol. Its IUPAC name is 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 145216222
• Molecular Formula: C42H52F5N7O8
• Molecular Weight: 877.91 g/mol
• Exact Mass: 877.38
• IUPAC Name: 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C(=O)NCCCCCCNC(=O)C(N)CCN(C(=O)CO)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)N1C(=O)C=CC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H51F2N7O6.C2HF3O2/c1-26(49-33(51)16-17-34(49)52)38(54)44-19-10-5-6-11-20-45-39(55)31(43)18-21-48(35(53)25-50)36(40(2,3)4)37-46-32(29-22-28(41)14-15-30(29)42)24-47(37)23-27-12-8-7-9-13-27;3-2(4,5)1(6)7/h7-9,12-17,22,24,26,31,36,50H,5-6,10-11,18-21,23,25,43H2,1-4H3,(H,44,54)(H,45,55);(H,6,7)
• InChIKey: RDEJGEMFZNKQHT-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 217.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	877.91
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid (CID 145216222) is 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid is CC(C(=O)NCCCCCCNC(=O)C(N)CCN(C(=O)CO)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)N1C(=O)C=CC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is RDEJGEMFZNKQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F2N7O6.C2HF3O2/c1-26(49-33(51)16-17-34(49)52)38(54)44-19-10-5-6-11-20-45-39(55)31(43)18-21-48(35(53)25-50)36(40(2,3)4)37-46-32(29-22-28(41)14-15-30(29)42)24-47(37)23-27-12-8-7-9-13-27;3-2(4,5)1(6)7/h7-9,12-17,22,24,26,31,36,50H,5-6,10-11,18-21,23,25,43H2,1-4H3,(H,44,54)(H,45,55);(H,6,7).

What are the key properties of 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid?

2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 877.91 g/mol, XLogP of 4.24, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145216222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).