1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide

C26H34F3N5O3 — CID 56651278

About 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide

1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 56651278) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 56651278
• Molecular Formula: C26H34F3N5O3
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.26
• IUPAC Name: 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CC(N)C(=O)N1CCCC1C(=O)N[C@@H](CC(=O)N1CCCC1C#N)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C26H34F3N5O3/c1-15(2)9-22(31)26(37)34-8-4-6-23(34)25(36)32-17(10-16-11-20(28)21(29)13-19(16)27)12-24(35)33-7-3-5-18(33)14-30/h11,13,15,17-18,22-23H,3-10,12,31H2,1-2H3,(H,32,36)/t17-,18?,22?,23?/m1/s1
• InChIKey: HOVGQCQSNVLEPI-LLWKMPNNSA-N
• XLogP: 2.40
• TPSA: 119.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide (CID 56651278) is 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide is CC(C)CC(N)C(=O)N1CCCC1C(=O)N[C@@H](CC(=O)N1CCCC1C#N)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is HOVGQCQSNVLEPI-LLWKMPNNSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-15(2)9-22(31)26(37)34-8-4-6-23(34)25(36)32-17(10-16-11-20(28)21(29)13-19(16)27)12-24(35)33-7-3-5-18(33)14-30/h11,13,15,17-18,22-23H,3-10,12,31H2,1-2H3,(H,32,36)/t17-,18?,22?,23?/m1/s1.

What are the key properties of 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide?

1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-4-methylpentanoyl)-N-[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56651278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).