2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

C42H49F5N6O10 — CID 145216017

About 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic 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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 145216017) has the molecular formula C42H49F5N6O10 and a molecular weight of 892.88 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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic 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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 145216017
• Molecular Formula: C42H49F5N6O10
• Molecular Weight: 892.88 g/mol
• Exact Mass: 892.34
• IUPAC Name: 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NC(CCCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H48F2N6O8.C2HF3O2/c1-40(2,3)37(32-19-26(28-20-27(41)12-13-29(28)42)22-46(32)21-25-9-5-4-6-10-25)47(36(53)24-49)18-16-30(43)38(54)45-31(39(55)56)11-7-8-17-44-33(50)23-48-34(51)14-15-35(48)52;3-2(4,5)1(6)7/h4-6,9-10,12-15,19-20,22,30-31,37,49H,7-8,11,16-18,21,23-24,43H2,1-3H3,(H,44,50)(H,45,54)(H,55,56);(H,6,7)
• InChIKey: FPEVIUNQVPEYFI-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 241.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.88
LogP ≤ 5	3.52
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-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic 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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 145216017) is 2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic 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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic 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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NC(CCCCNC(=O)CN1C(=O)C=CC1=O)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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FPEVIUNQVPEYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48F2N6O8.C2HF3O2/c1-40(2,3)37(32-19-26(28-20-27(41)12-13-29(28)42)22-46(32)21-25-9-5-4-6-10-25)47(36(53)24-49)18-16-30(43)38(54)45-31(39(55)56)11-7-8-17-44-33(50)23-48-34(51)14-15-35(48)52;3-2(4,5)1(6)7/h4-6,9-10,12-15,19-20,22,30-31,37,49H,7-8,11,16-18,21,23-24,43H2,1-3H3,(H,44,50)(H,45,54)(H,55,56);(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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic 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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 892.88 g/mol, XLogP of 3.52, 19 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]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145216017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).