2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide

C28H36ClF3N4O6 — CID 174217143

About 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide

2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide (PubChem CID 174217143) has the molecular formula C28H36ClF3N4O6 and a molecular weight of 617.07 g/mol. Its IUPAC name is 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide
• PubChem CID: 174217143
• Molecular Formula: C28H36ClF3N4O6
• Molecular Weight: 617.07 g/mol
• Exact Mass: 616.23
• IUPAC Name: 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide
• SMILES: CC(C)(C)CC(NC(=O)CCc1ccc(Cl)cc1OC(F)(F)F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C28H36ClF3N4O6/c1-27(2,3)14-20(35-22(37)9-5-15-4-6-17(29)13-21(15)42-28(30,31)32)25(40)36-19(12-16-10-11-33-24(16)39)23(38)26(41)34-18-7-8-18/h4,6,13,16,18-20H,5,7-12,14H2,1-3H3,(H,33,39)(H,34,41)(H,35,37)(H,36,40)/t16-,19?,20?/m0/s1
• InChIKey: JZXOYUIBJHKNLM-DZIBYMRMSA-N
• XLogP: 2.95
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.07
LogP ≤ 5	2.95
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 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?

The IUPAC name of 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide (CID 174217143) is 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?

The canonical SMILES for 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide is CC(C)(C)CC(NC(=O)CCc1ccc(Cl)cc1OC(F)(F)F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?

The InChIKey is JZXOYUIBJHKNLM-DZIBYMRMSA-N. The full InChI is InChI=1S/C28H36ClF3N4O6/c1-27(2,3)14-20(35-22(37)9-5-15-4-6-17(29)13-21(15)42-28(30,31)32)25(40)36-19(12-16-10-11-33-24(16)39)23(38)26(41)34-18-7-8-18/h4,6,13,16,18-20H,5,7-12,14H2,1-3H3,(H,33,39)(H,34,41)(H,35,37)(H,36,40)/t16-,19?,20?/m0/s1.

What are the key properties of 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?

2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 617.07 g/mol, XLogP of 2.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 174217143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).