(2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide

C27H32F3N3O6 — CID 129160074

About (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide

(2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide (PubChem CID 129160074) has the molecular formula C27H32F3N3O6 and a molecular weight of 551.56 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide
• PubChem CID: 129160074
• Molecular Formula: C27H32F3N3O6
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.22
• IUPAC Name: (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(CO)C(F)(F)F)C(=O)NC(Cc2ccccc2)C(=O)[C@H]2CO2)cc1
• InChI: InChI=1S/C27H32F3N3O6/c1-16(31-23(14-34)27(28,29)30)25(36)33-21(13-18-8-10-19(38-2)11-9-18)26(37)32-20(24(35)22-15-39-22)12-17-6-4-3-5-7-17/h3-11,16,20-23,31,34H,12-15H2,1-2H3,(H,32,37)(H,33,36)/t16-,20?,21-,22+,23?/m0/s1
• InChIKey: PQWZVFGRKCDHLA-CMIDCXKQSA-N
• XLogP: 1.32
• TPSA: 129.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	1.32
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)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide?

The IUPAC name of (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide (CID 129160074) is (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide.

What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide?

The canonical SMILES for (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(CO)C(F)(F)F)C(=O)NC(Cc2ccccc2)C(=O)[C@H]2CO2)cc1.

What is the InChIKey of (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide?

The InChIKey is PQWZVFGRKCDHLA-CMIDCXKQSA-N. The full InChI is InChI=1S/C27H32F3N3O6/c1-16(31-23(14-34)27(28,29)30)25(36)33-21(13-18-8-10-19(38-2)11-9-18)26(37)32-20(24(35)22-15-39-22)12-17-6-4-3-5-7-17/h3-11,16,20-23,31,34H,12-15H2,1-2H3,(H,32,37)(H,33,36)/t16-,20?,21-,22+,23?/m0/s1.

What are the key properties of (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide?

(2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide has a molecular weight of 551.56 g/mol, XLogP of 1.32, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-methoxyphenyl)-N-[1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 129160074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).