(2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide

C27H30F3N3O6 — CID 118691204

About (2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide

(2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide (PubChem CID 118691204) has the molecular formula C27H30F3N3O6 and a molecular weight of 549.55 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
• PubChem CID: 118691204
• Molecular Formula: C27H30F3N3O6
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.21
• IUPAC Name: (2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)F)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1
• InChI: InChI=1S/C27H30F3N3O6/c1-16(31-25(37)27(28,29)30)23(35)33-21(14-18-9-11-19(38-3)12-10-18)24(36)32-20(22(34)26(2)15-39-26)13-17-7-5-4-6-8-17/h4-12,16,20-21H,13-15H2,1-3H3,(H,31,37)(H,32,36)(H,33,35)/t16-,20-,21-,26-/m0/s1
• InChIKey: YMTSPZYZDWROEV-GFMVQQFFSA-N
• XLogP: 1.88
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	1.88
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)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide?

The IUPAC name of (2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide (CID 118691204) is (2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide.

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

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

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

The InChIKey is YMTSPZYZDWROEV-GFMVQQFFSA-N. The full InChI is InChI=1S/C27H30F3N3O6/c1-16(31-25(37)27(28,29)30)23(35)33-21(14-18-9-11-19(38-3)12-10-18)24(36)32-20(22(34)26(2)15-39-26)13-17-7-5-4-6-8-17/h4-12,16,20-21H,13-15H2,1-3H3,(H,31,37)(H,32,36)(H,33,35)/t16-,20-,21-,26-/m0/s1.

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

(2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 549.55 g/mol, XLogP of 1.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 118691204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).