(2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide

C22H31F2N3O5 — CID 144572262

About (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 144572262) has the molecular formula C22H31F2N3O5 and a molecular weight of 455.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
• PubChem CID: 144572262
• Molecular Formula: C22H31F2N3O5
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.22
• IUPAC Name: (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](COC(F)F)C(=O)NC(Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C22H31F2N3O5/c1-13(2)9-15(25)19(29)27-17(11-31-21(23)24)20(30)26-16(18(28)22(3)12-32-22)10-14-7-5-4-6-8-14/h4-8,13,15-17,21H,9-12,25H2,1-3H3,(H,26,30)(H,27,29)/t15-,16?,17-,22+/m0/s1
• InChIKey: LDGVLJLVMPWISW-DDULNEESSA-N
• XLogP: 1.17
• TPSA: 123.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide (CID 144572262) is (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N[C@@H](COC(F)F)C(=O)NC(Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

The InChIKey is LDGVLJLVMPWISW-DDULNEESSA-N. The full InChI is InChI=1S/C22H31F2N3O5/c1-13(2)9-15(25)19(29)27-17(11-31-21(23)24)20(30)26-16(18(28)22(3)12-32-22)10-14-7-5-4-6-8-14/h4-8,13,15-17,21H,9-12,25H2,1-3H3,(H,26,30)(H,27,29)/t15-,16?,17-,22+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide?

(2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 455.50 g/mol, XLogP of 1.17, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-3-(difluoromethoxy)-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 144572262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).