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

C26H31F3N4O5 — CID 10165610

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

ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate (PubChem CID 10165610) has the molecular formula C26H31F3N4O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
• PubChem CID: 10165610
• Molecular Formula: C26H31F3N4O5
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.22
• IUPAC Name: ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-(3,3,3-trifluoropropyl)-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(CCC(F)(F)F)[nH]1
• InChI: InChI=1S/C26H31F3N4O5/c1-2-38-23(35)13-10-18(9-12-22(30)34)32-25(37)21(16-17-6-4-3-5-7-17)33-24(36)20-11-8-19(31-20)14-15-26(27,28)29/h3-8,10-11,13,18,21,31H,2,9,12,14-16H2,1H3,(H2,30,34)(H,32,37)(H,33,36)/b13-10+/t18-,21-/m1/s1
• InChIKey: TYQIMPVQDZKWKO-DLEOWTEOSA-N
• XLogP: 2.72
• TPSA: 143.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	2.72
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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate (CID 10165610) is ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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(CCC(F)(F)F)[nH]1.

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

The InChIKey is TYQIMPVQDZKWKO-DLEOWTEOSA-N. The full InChI is InChI=1S/C26H31F3N4O5/c1-2-38-23(35)13-10-18(9-12-22(30)34)32-25(37)21(16-17-6-4-3-5-7-17)33-24(36)20-11-8-19(31-20)14-15-26(27,28)29/h3-8,10-11,13,18,21,31H,2,9,12,14-16H2,1H3,(H2,30,34)(H,32,37)(H,33,36)/b13-10+/t18-,21-/m1/s1.

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

ethyl (E,4R)-7-amino-7-oxo-4-[[(2R)-3-phenyl-2-[[5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate has a molecular weight of 536.55 g/mol, XLogP of 2.72, 14 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-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate is sourced from PubChem (CID 10165610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).