1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C28H35FN8O3 — CID 139553298

About 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139553298) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139553298
• Molecular Formula: C28H35FN8O3
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.28
• IUPAC Name: 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)C3CC(Cc4ccnc(F)c4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
• InChI: InChI=1S/C28H35FN8O3/c1-35-23-6-4-19(13-22(23)33-34-35)16-32-27(39)24-14-20(12-18-8-9-31-25(29)15-18)17-37(24)28(40)21(30)5-7-26(38)36-10-2-3-11-36/h4,6,8-9,13,15,20-21,24H,2-3,5,7,10-12,14,16-17,30H2,1H3,(H,32,39)
• InChIKey: BRGZLTIKEMNVCB-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139553298) is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(Cc4ccnc(F)c4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21.

What is the InChIKey of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is BRGZLTIKEMNVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O3/c1-35-23-6-4-19(13-22(23)33-34-35)16-32-27(39)24-14-20(12-18-8-9-31-25(29)15-18)17-37(24)28(40)21(30)5-7-26(38)36-10-2-3-11-36/h4,6,8-9,13,15,20-21,24H,2-3,5,7,10-12,14,16-17,30H2,1H3,(H,32,39).

What are the key properties of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2-fluoro-4-pyridinyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).