ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C28H32F3N3O5 — CID 20769084

About ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 20769084) has the molecular formula C28H32F3N3O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
• PubChem CID: 20769084
• Molecular Formula: C28H32F3N3O5
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.23
• IUPAC Name: ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
• SMILES: CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)C(CC)CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1
• InChI: InChI=1S/C28H32F3N3O5/c1-3-17(27(38)33-19(9-12-25(36)39-4-2)15-18-13-14-32-26(18)37)16-24(35)23-11-10-22(34-23)20-7-5-6-8-21(20)28(29,30)31/h5-12,17-19,34H,3-4,13-16H2,1-2H3,(H,32,37)(H,33,38)/b12-9+
• InChIKey: GBNUXKFEOKMPCW-FMIVXFBMSA-N
• XLogP: 4.43
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The IUPAC name of ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 20769084) is ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

What is the SMILES notation for ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The canonical SMILES for ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)C(CC)CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1.

What is the InChIKey of ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

The InChIKey is GBNUXKFEOKMPCW-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H32F3N3O5/c1-3-17(27(38)33-19(9-12-25(36)39-4-2)15-18-13-14-32-26(18)37)16-24(35)23-11-10-22(34-23)20-7-5-6-8-21(20)28(29,30)31/h5-12,17-19,34H,3-4,13-16H2,1-2H3,(H,32,37)(H,33,38)/b12-9+.

What are the key properties of ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?

ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 547.57 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 20769084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).