4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid

C30H37F3N6O5 — CID 22893098

About 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid

4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 22893098) has the molecular formula C30H37F3N6O5 and a molecular weight of 618.66 g/mol. Its IUPAC name is 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 22893098
• Molecular Formula: C30H37F3N6O5
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.28
• IUPAC Name: 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(NC(=O)N(C)[C@H]2CCN(Cc3ccccc3)C2)cc1)C(=O)NCC#N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H36N6O3.C2HF3O2/c1-20(2)17-25(27(36)30-15-14-29)32-26(35)22-9-11-23(12-10-22)31-28(37)33(3)24-13-16-34(19-24)18-21-7-5-4-6-8-21;3-2(4,5)1(6)7/h4-12,20,24-25H,13,15-19H2,1-3H3,(H,30,36)(H,31,37)(H,32,35);(H,6,7)/t24-,25-;/m0./s1
• InChIKey: DYAJIFBCDRHFDE-DKIIUIKKSA-N
• XLogP: 3.84
• TPSA: 154.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid (CID 22893098) is 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)c1ccc(NC(=O)N(C)[C@H]2CCN(Cc3ccccc3)C2)cc1)C(=O)NCC#N.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is DYAJIFBCDRHFDE-DKIIUIKKSA-N. The full InChI is InChI=1S/C28H36N6O3.C2HF3O2/c1-20(2)17-25(27(36)30-15-14-29)32-26(35)22-9-11-23(12-10-22)31-28(37)33(3)24-13-16-34(19-24)18-21-7-5-4-6-8-21;3-2(4,5)1(6)7/h4-12,20,24-25H,13,15-19H2,1-3H3,(H,30,36)(H,31,37)(H,32,35);(H,6,7)/t24-,25-;/m0./s1.

What are the key properties of 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid?

4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 618.66 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3S)-1-benzylpyrrolidin-3-yl]-methylcarbamoyl]amino]-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22893098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).