3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid

C36H35F3N4O6 — CID 69027526

About 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid

3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid (PubChem CID 69027526) has the molecular formula C36H35F3N4O6 and a molecular weight of 676.69 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid
• PubChem CID: 69027526
• Molecular Formula: C36H35F3N4O6
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.25
• IUPAC Name: 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid
• SMILES: C[C@@H](NC(=O)CCCCNc1ccccn1)C(=O)N(c1ccc(OC(=O)C(F)(F)F)cc1)C(CC(=O)O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C36H35F3N4O6/c1-24(42-32(44)12-6-8-22-41-31-11-5-7-21-40-31)34(47)43(28-17-19-29(20-18-28)49-35(48)36(37,38)39)30(23-33(45)46)27-15-13-26(14-16-27)25-9-3-2-4-10-25/h2-5,7,9-11,13-21,24,30H,6,8,12,22-23H2,1H3,(H,40,41)(H,42,44)(H,45,46)/t24-,30?/m1/s1
• InChIKey: UTGFGBPDOCVVST-DDAUYOFQSA-N
• XLogP: 6.55
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	6.55
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid?

The IUPAC name of 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid (CID 69027526) is 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid.

What is the SMILES notation for 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid?

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

What is the InChIKey of 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid?

The InChIKey is UTGFGBPDOCVVST-DDAUYOFQSA-N. The full InChI is InChI=1S/C36H35F3N4O6/c1-24(42-32(44)12-6-8-22-41-31-11-5-7-21-40-31)34(47)43(28-17-19-29(20-18-28)49-35(48)36(37,38)39)30(23-33(45)46)27-15-13-26(14-16-27)25-9-3-2-4-10-25/h2-5,7,9-11,13-21,24,30H,6,8,12,22-23H2,1H3,(H,40,41)(H,42,44)(H,45,46)/t24-,30?/m1/s1.

What are the key properties of 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid?

3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid has a molecular weight of 676.69 g/mol, XLogP of 6.55, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylphenyl)-3-[N-[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]-4-(2,2,2-trifluoroacetyl)oxyanilino]propanoic acid is sourced from PubChem (CID 69027526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).