(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate

C34H31F3N4O5 — CID 87663122

About (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (PubChem CID 87663122) has the molecular formula C34H31F3N4O5 and a molecular weight of 632.64 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
• PubChem CID: 87663122
• Molecular Formula: C34H31F3N4O5
• Molecular Weight: 632.64 g/mol
• Exact Mass: 632.22
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
• SMILES: O=C(CCCNc1ccccn1)N[C@@H](C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C34H31F3N4O5/c35-34(36,37)33(45)46-30(43)22-27(25-18-16-24(17-19-25)23-10-3-1-4-11-23)40-32(44)31(26-12-5-2-6-13-26)41-29(42)15-9-21-39-28-14-7-8-20-38-28/h1-8,10-14,16-20,27,31H,9,15,21-22H2,(H,38,39)(H,40,44)(H,41,42)/t27?,31-/m1/s1
• InChIKey: IJGBVZVWYKMWOL-SLJLDQLWSA-N
• XLogP: 5.68
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.64
LogP ≤ 5	5.68
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)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (CID 87663122) is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is O=C(CCCNc1ccccn1)N[C@@H](C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is IJGBVZVWYKMWOL-SLJLDQLWSA-N. The full InChI is InChI=1S/C34H31F3N4O5/c35-34(36,37)33(45)46-30(43)22-27(25-18-16-24(17-19-25)23-10-3-1-4-11-23)40-32(44)31(26-12-5-2-6-13-26)41-29(42)15-9-21-39-28-14-7-8-20-38-28/h1-8,10-14,16-20,27,31H,9,15,21-22H2,(H,38,39)(H,40,44)(H,41,42)/t27?,31-/m1/s1.

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

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate has a molecular weight of 632.64 g/mol, XLogP of 5.68, 13 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)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 87663122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).