ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate

C27H28F3N3O5 — CID 59086144

About ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate

ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate (PubChem CID 59086144) has the molecular formula C27H28F3N3O5 and a molecular weight of 531.53 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate
• PubChem CID: 59086144
• Molecular Formula: C27H28F3N3O5
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.20
• IUPAC Name: ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate
• SMILES: C#CC[C@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)CCC(N)=O
• InChI: InChI=1S/C27H28F3N3O5/c1-3-7-17(26(37)32-18(10-14-24(31)35)11-15-25(36)38-4-2)16-23(34)22-13-12-21(33-22)19-8-5-6-9-20(19)27(28,29)30/h1,5-6,8-9,11-13,15,17-18,33H,4,7,10,14,16H2,2H3,(H2,31,35)(H,32,37)/b15-11+/t17-,18+/m1/s1
• InChIKey: XLAAMNXCVGUONG-CJOJLPBESA-N
• XLogP: 3.78
• TPSA: 131.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate?

The IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate (CID 59086144) is ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate.

What is the SMILES notation for ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate?

The canonical SMILES for ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate is C#CC[C@H](CC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1)C(=O)N[C@H](/C=C/C(=O)OCC)CCC(N)=O.

What is the InChIKey of ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate?

The InChIKey is XLAAMNXCVGUONG-CJOJLPBESA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-3-7-17(26(37)32-18(10-14-24(31)35)11-15-25(36)38-4-2)16-23(34)22-13-12-21(33-22)19-8-5-6-9-20(19)27(28,29)30/h1,5-6,8-9,11-13,15,17-18,33H,4,7,10,14,16H2,2H3,(H2,31,35)(H,32,37)/b15-11+/t17-,18+/m1/s1.

What are the key properties of ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate?

ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate has a molecular weight of 531.53 g/mol, XLogP of 3.78, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]hept-2-enoate is sourced from PubChem (CID 59086144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).