N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide

C22H27F3N4O6 — CID 167333796

About N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide

N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide (PubChem CID 167333796) has the molecular formula C22H27F3N4O6 and a molecular weight of 500.47 g/mol. Its IUPAC name is N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide.

Molecular Properties

• Compound Name: N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
• PubChem CID: 167333796
• Molecular Formula: C22H27F3N4O6
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.19
• IUPAC Name: N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
• SMILES: CC(C)C[C@H](NC(=O)C(N)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)cc(F)cc1F
• InChI: InChI=1S/C22H27F3N4O6/c1-10(2)5-16(29-22(34)19(26)31)21(33)28-15(6-11-3-4-27-20(11)32)17(30)9-35-18-13(24)7-12(23)8-14(18)25/h7-8,10-11,15-16H,3-6,9H2,1-2H3,(H2,26,31)(H,27,32)(H,28,33)(H,29,34)/t11-,15-,16-/m0/s1
• InChIKey: UZIKIEJXLGFTKF-UVBJJODRSA-N
• XLogP: 0.08
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?

The IUPAC name of N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide (CID 167333796) is N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide.

What is the SMILES notation for N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?

The canonical SMILES for N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide is CC(C)C[C@H](NC(=O)C(N)=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)cc(F)cc1F.

What is the InChIKey of N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?

The InChIKey is UZIKIEJXLGFTKF-UVBJJODRSA-N. The full InChI is InChI=1S/C22H27F3N4O6/c1-10(2)5-16(29-22(34)19(26)31)21(33)28-15(6-11-3-4-27-20(11)32)17(30)9-35-18-13(24)7-12(23)8-14(18)25/h7-8,10-11,15-16H,3-6,9H2,1-2H3,(H2,26,31)(H,27,32)(H,28,33)(H,29,34)/t11-,15-,16-/m0/s1.

What are the key properties of N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide?

N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide has a molecular weight of 500.47 g/mol, XLogP of 0.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide is sourced from PubChem (CID 167333796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).