(2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide

C31H38F2N4O7 — CID 73054315

About (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide

(2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide (PubChem CID 73054315) has the molecular formula C31H38F2N4O7 and a molecular weight of 616.66 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide
• PubChem CID: 73054315
• Molecular Formula: C31H38F2N4O7
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.27
• IUPAC Name: (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide
• SMILES: C[C@@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(F)F)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCOCC2)CO1
• InChI: InChI=1S/C31H38F2N4O7/c1-31(20-44-31)27(39)23(16-21-8-4-2-5-9-21)35-29(41)25(19-43-30(32)33)36-28(40)24(17-22-10-6-3-7-11-22)34-26(38)18-37-12-14-42-15-13-37/h2-11,23-25,30H,12-20H2,1H3,(H,34,38)(H,35,41)(H,36,40)/t23-,24-,25-,31-/m0/s1
• InChIKey: QQUGNJRQAXOYEK-OSYMNAPVSA-N
• XLogP: 0.86
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide (CID 73054315) is (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide is C[C@@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(F)F)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCOCC2)CO1.

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

The InChIKey is QQUGNJRQAXOYEK-OSYMNAPVSA-N. The full InChI is InChI=1S/C31H38F2N4O7/c1-31(20-44-31)27(39)23(16-21-8-4-2-5-9-21)35-29(41)25(19-43-30(32)33)36-28(40)24(17-22-10-6-3-7-11-22)34-26(38)18-37-12-14-42-15-13-37/h2-11,23-25,30H,12-20H2,1H3,(H,34,38)(H,35,41)(H,36,40)/t23-,24-,25-,31-/m0/s1.

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

(2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide has a molecular weight of 616.66 g/mol, XLogP of 0.86, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 73054315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).