(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate

C36H35F3N4O5 — CID 87664958

About (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate (PubChem CID 87664958) has the molecular formula C36H35F3N4O5 and a molecular weight of 660.69 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate
• PubChem CID: 87664958
• Molecular Formula: C36H35F3N4O5
• Molecular Weight: 660.69 g/mol
• Exact Mass: 660.26
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate
• SMILES: O=C(CCCCNc1ccccn1)N[C@H](Cc1ccccc1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C36H35F3N4O5/c37-36(38,39)35(47)48-33(45)24-29(28-19-17-27(18-20-28)26-13-5-2-6-14-26)43-34(46)30(23-25-11-3-1-4-12-25)42-32(44)16-8-10-22-41-31-15-7-9-21-40-31/h1-7,9,11-15,17-21,29-30H,8,10,16,22-24H2,(H,40,41)(H,42,44)(H,43,46)/t29?,30-/m1/s1
• InChIKey: ZHRIZSKPKNOZEI-BDCODIICSA-N
• XLogP: 5.94
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.69
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate (CID 87664958) is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate is O=C(CCCCNc1ccccn1)N[C@H](Cc1ccccc1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate?

The InChIKey is ZHRIZSKPKNOZEI-BDCODIICSA-N. The full InChI is InChI=1S/C36H35F3N4O5/c37-36(38,39)35(47)48-33(45)24-29(28-19-17-27(18-20-28)26-13-5-2-6-14-26)43-34(46)30(23-25-11-3-1-4-12-25)42-32(44)16-8-10-22-41-31-15-7-9-21-40-31/h1-7,9,11-15,17-21,29-30H,8,10,16,22-24H2,(H,40,41)(H,42,44)(H,43,46)/t29?,30-/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate?

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate has a molecular weight of 660.69 g/mol, XLogP of 5.94, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 87664958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).