N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide

C24H28F4N4O6 — CID 166170730

About N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide

N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide (PubChem CID 166170730) has the molecular formula C24H28F4N4O6 and a molecular weight of 544.50 g/mol. Its IUPAC name is N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide
• PubChem CID: 166170730
• Molecular Formula: C24H28F4N4O6
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide
• SMILES: CC1(NC(=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)COC(F)(F)F)CC1
• InChI: InChI=1S/C24H28F4N4O6/c1-23(7-8-23)32-22(37)21(36)31-17(10-13-2-4-15(25)5-3-13)20(35)30-16(11-14-6-9-29-19(14)34)18(33)12-38-24(26,27)28/h2-5,14,16-17H,6-12H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t14-,16-,17-/m0/s1
• InChIKey: SPVOOHIUJUOJPW-XIRDDKMYSA-N
• XLogP: 0.64
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	0.64
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)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide?

The IUPAC name of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide (CID 166170730) is N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide.

What is the SMILES notation for N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide?

The canonical SMILES for N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide is CC1(NC(=O)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)COC(F)(F)F)CC1.

What is the InChIKey of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide?

The InChIKey is SPVOOHIUJUOJPW-XIRDDKMYSA-N. The full InChI is InChI=1S/C24H28F4N4O6/c1-23(7-8-23)32-22(37)21(36)31-17(10-13-2-4-15(25)5-3-13)20(35)30-16(11-14-6-9-29-19(14)34)18(33)12-38-24(26,27)28/h2-5,14,16-17H,6-12H2,1H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t14-,16-,17-/m0/s1.

What are the key properties of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide?

N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide has a molecular weight of 544.50 g/mol, XLogP of 0.64, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]amino]propan-2-yl]-N'-(1-methylcyclopropyl)oxamide is sourced from PubChem (CID 166170730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).