N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid

C42H51F5N6O8 — CID 145215956

About N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid

N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 145215956) has the molecular formula C42H51F5N6O8 and a molecular weight of 862.89 g/mol. Its IUPAC name is N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 145215956
• Molecular Formula: C42H51F5N6O8
• Molecular Weight: 862.89 g/mol
• Exact Mass: 862.37
• IUPAC Name: N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H50F2N6O6.C2HF3O2/c1-40(2,3)38(33-22-28(30-23-29(41)13-14-31(30)42)25-46(33)24-27-10-6-4-7-11-27)48(37(53)26-49)21-17-32(43)39(54)45-19-18-44-34(50)12-8-5-9-20-47-35(51)15-16-36(47)52;3-2(4,5)1(6)7/h4,6-7,10-11,13-16,22-23,25,32,38,49H,5,8-9,12,17-21,24,26,43H2,1-3H3,(H,44,50)(H,45,54);(H,6,7)/t32-,38?;/m0./s1
• InChIKey: YJUAHVFKDHSZPJ-UANXYIBISA-N
• XLogP: 4.46
• TPSA: 204.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	862.89
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid (CID 145215956) is N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?

The InChIKey is YJUAHVFKDHSZPJ-UANXYIBISA-N. The full InChI is InChI=1S/C40H50F2N6O6.C2HF3O2/c1-40(2,3)38(33-22-28(30-23-29(41)13-14-31(30)42)25-46(33)24-27-10-6-4-7-11-27)48(37(53)26-49)21-17-32(43)39(54)45-19-18-44-34(50)12-8-5-9-20-47-35(51)15-16-36(47)52;3-2(4,5)1(6)7/h4,6-7,10-11,13-16,22-23,25,32,38,49H,5,8-9,12,17-21,24,26,43H2,1-3H3,(H,44,50)(H,45,54);(H,6,7)/t32-,38?;/m0./s1.

What are the key properties of N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid?

N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 862.89 g/mol, XLogP of 4.46, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145215956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).