2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C44H45F5N6O10 — CID 145101159

About 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 145101159) has the molecular formula C44H45F5N6O10 and a molecular weight of 912.87 g/mol. Its IUPAC name is 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 145101159
• Molecular Formula: C44H45F5N6O10
• Molecular Weight: 912.87 g/mol
• Exact Mass: 912.31
• IUPAC Name: 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NC(CNC(=O)c1cccc(N2C(=O)C=CC2=O)c1)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C42H44F2N6O8.C2HF3O2/c1-42(2,3)38(34-19-27(30-20-28(43)12-13-31(30)44)23-48(34)22-25-8-5-4-6-9-25)49(37(54)24-51)17-16-32(45)40(56)47-33(41(57)58)21-46-39(55)26-10-7-11-29(18-26)50-35(52)14-15-36(50)53;3-2(4,5)1(6)7/h4-15,18-20,23,32-33,38,51H,16-17,21-22,24,45H2,1-3H3,(H,46,55)(H,47,56)(H,57,58);(H,6,7)
• InChIKey: MYCXLZHFUDSWMK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 241.67 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	912.87
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 145101159) is 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NC(CNC(=O)c1cccc(N2C(=O)C=CC2=O)c1)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is MYCXLZHFUDSWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F2N6O8.C2HF3O2/c1-42(2,3)38(34-19-27(30-20-28(43)12-13-31(30)44)23-48(34)22-25-8-5-4-6-9-25)49(37(54)24-51)17-16-32(45)40(56)47-33(41(57)58)21-46-39(55)26-10-7-11-29(18-26)50-35(52)14-15-36(50)53;3-2(4,5)1(6)7/h4-15,18-20,23,32-33,38,51H,16-17,21-22,24,45H2,1-3H3,(H,46,55)(H,47,56)(H,57,58);(H,6,7).

What are the key properties of 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 912.87 g/mol, XLogP of 4.17, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-3-[[3-(2,5-dioxopyrrol-1-yl)benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145101159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).