(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid

C25H29F3N4O6 — CID 131737031

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 131737031) has the molecular formula C25H29F3N4O6 and a molecular weight of 538.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 131737031
• Molecular Formula: C25H29F3N4O6
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.20
• IUPAC Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@]1(C)CO1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28N4O4.C2HF3O2/c1-15(24)21(29)27-19(13-17-10-6-7-11-25-17)22(30)26-18(20(28)23(2)14-31-23)12-16-8-4-3-5-9-16;3-2(4,5)1(6)7/h3-11,15,18-19H,12-14,24H2,1-2H3,(H,26,30)(H,27,29);(H,6,7)/t15-,18-,19-,23-;/m0./s1
• InChIKey: UWZHPXHHARFKQG-UGTWVBGCSA-N
• XLogP: 1.17
• TPSA: 164.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid (CID 131737031) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid is C[C@H](N)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@]1(C)CO1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is UWZHPXHHARFKQG-UGTWVBGCSA-N. The full InChI is InChI=1S/C23H28N4O4.C2HF3O2/c1-15(24)21(29)27-19(13-17-10-6-7-11-25-17)22(30)26-18(20(28)23(2)14-31-23)12-16-8-4-3-5-9-16;3-2(4,5)1(6)7/h3-11,15,18-19H,12-14,24H2,1-2H3,(H,26,30)(H,27,29);(H,6,7)/t15-,18-,19-,23-;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.52 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131737031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).