2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

C44H54F5N7O9 — CID 145216206

About 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 145216206) has the molecular formula C44H54F5N7O9 and a molecular weight of 919.95 g/mol. Its IUPAC name is 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 145216206
• Molecular Formula: C44H54F5N7O9
• Molecular Weight: 919.95 g/mol
• Exact Mass: 919.39
• IUPAC Name: 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(N)=O)C(=O)CO.O=C(CN1C(=O)C=CC1=O)NCCNC(=O)C1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H34F2N4O3.C14H19N3O4.C2HF3O2/c1-28(2,3)26(34(25(36)17-35)12-11-23(31)27(32)37)24-13-19(21-14-20(29)9-10-22(21)30)16-33(24)15-18-7-5-4-6-8-18;18-11(9-17-12(19)5-6-13(17)20)15-7-8-16-14(21)10-3-1-2-4-10;3-2(4,5)1(6)7/h4-10,13-14,16,23,26,35H,11-12,15,17,31H2,1-3H3,(H2,32,37);5-6,10H,1-4,7-9H2,(H,15,18)(H,16,21);(H,6,7)
• InChIKey: HCAPADWRBGQMRE-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 247.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.95
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
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)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (CID 145216206) is 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(N)=O)C(=O)CO.O=C(CN1C(=O)C=CC1=O)NCCNC(=O)C1CCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HCAPADWRBGQMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O3.C14H19N3O4.C2HF3O2/c1-28(2,3)26(34(25(36)17-35)12-11-23(31)27(32)37)24-13-19(21-14-20(29)9-10-22(21)30)16-33(24)15-18-7-5-4-6-8-18;18-11(9-17-12(19)5-6-13(17)20)15-7-8-16-14(21)10-3-1-2-4-10;3-2(4,5)1(6)7/h4-10,13-14,16,23,26,35H,11-12,15,17,31H2,1-3H3,(H2,32,37);5-6,10H,1-4,7-9H2,(H,15,18)(H,16,21);(H,6,7).

What are the key properties of 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?

2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 919.95 g/mol, XLogP of 3.56, 16 rotatable bonds, 6 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)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide;N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145216206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).