2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide

C37H44F2N6O6 — CID 145101345

About 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide

2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide (PubChem CID 145101345) has the molecular formula C37H44F2N6O6 and a molecular weight of 706.79 g/mol. Its IUPAC name is 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide.

Molecular Properties

• Compound Name: 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide
• PubChem CID: 145101345
• Molecular Formula: C37H44F2N6O6
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.33
• IUPAC Name: 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide
• SMILES: COCC(=O)N(CCC(N)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C37H44F2N6O6/c1-37(2,3)35(30-18-25(27-19-26(38)10-11-28(27)39)21-43(30)20-24-8-6-5-7-9-24)44(34(49)23-51-4)17-14-29(40)36(50)42-16-15-41-31(46)22-45-32(47)12-13-33(45)48/h5-13,18-19,21,29,35H,14-17,20,22-23,40H2,1-4H3,(H,41,46)(H,42,50)
• InChIKey: ILINXONNXYBYLP-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 156.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide?

The IUPAC name of 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide (CID 145101345) is 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide.

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

The canonical SMILES for 2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide is COCC(=O)N(CCC(N)C(=O)NCCNC(=O)CN1C(=O)C=CC1=O)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

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

The InChIKey is ILINXONNXYBYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N6O6/c1-37(2,3)35(30-18-25(27-19-26(38)10-11-28(27)39)21-43(30)20-24-8-6-5-7-9-24)44(34(49)23-51-4)17-14-29(40)36(50)42-16-15-41-31(46)22-45-32(47)12-13-33(45)48/h5-13,18-19,21,29,35H,14-17,20,22-23,40H2,1-4H3,(H,41,46)(H,42,50).

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

2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide has a molecular weight of 706.79 g/mol, XLogP of 2.92, 16 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxyacetyl)amino]-N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide is sourced from PubChem (CID 145101345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).