ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate

C30H31F3N4O5 — CID 10188564

About ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate

ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate (PubChem CID 10188564) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
• PubChem CID: 10188564
• Molecular Formula: C30H31F3N4O5
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.22
• IUPAC Name: ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1
• InChI: InChI=1S/C30H31F3N4O5/c1-2-42-27(39)17-13-20(12-16-26(34)38)35-29(41)25(18-19-8-4-3-5-9-19)37-28(40)24-15-14-23(36-24)21-10-6-7-11-22(21)30(31,32)33/h3-11,13-15,17,20,25,36H,2,12,16,18H2,1H3,(H2,34,38)(H,35,41)(H,37,40)/b17-13+/t20-,25-/m1/s1
• InChIKey: UUPVJVGPYIPWSE-SJCPHKRDSA-N
• XLogP: 3.91
• TPSA: 143.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
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,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate?

The IUPAC name of ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate (CID 10188564) is ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate.

What is the SMILES notation for ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate?

The canonical SMILES for ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)[nH]1.

What is the InChIKey of ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate?

The InChIKey is UUPVJVGPYIPWSE-SJCPHKRDSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-2-42-27(39)17-13-20(12-16-26(34)38)35-29(41)25(18-19-8-4-3-5-9-19)37-28(40)24-15-14-23(36-24)21-10-6-7-11-22(21)30(31,32)33/h3-11,13-15,17,20,25,36H,2,12,16,18H2,1H3,(H2,34,38)(H,35,41)(H,37,40)/b17-13+/t20-,25-/m1/s1.

What are the key properties of ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate?

ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate has a molecular weight of 584.60 g/mol, XLogP of 3.91, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate is sourced from PubChem (CID 10188564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).