3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C34H34F3N5O6 — CID 69028576

About 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69028576) has the molecular formula C34H34F3N5O6 and a molecular weight of 665.67 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69028576
• Molecular Formula: C34H34F3N5O6
• Molecular Weight: 665.67 g/mol
• Exact Mass: 665.25
• IUPAC Name: 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@@H](Cc1ccncc1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H33N5O4.C2HF3O2/c38-30(10-6-18-35-29-9-4-5-17-34-29)36-28(21-23-15-19-33-20-16-23)32(41)37-27(22-31(39)40)26-13-11-25(12-14-26)24-7-2-1-3-8-24;3-2(4,5)1(6)7/h1-5,7-9,11-17,19-20,27-28H,6,10,18,21-22H2,(H,34,35)(H,36,38)(H,37,41)(H,39,40);(H,6,7)/t27?,28-;/m1./s1
• InChIKey: NLAHHZFCXIGRAW-AMRYRHMLSA-N
• XLogP: 5.03
• TPSA: 170.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 69028576) is 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)[C@@H](Cc1ccncc1)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NLAHHZFCXIGRAW-AMRYRHMLSA-N. The full InChI is InChI=1S/C32H33N5O4.C2HF3O2/c38-30(10-6-18-35-29-9-4-5-17-34-29)36-28(21-23-15-19-33-20-16-23)32(41)37-27(22-31(39)40)26-13-11-25(12-14-26)24-7-2-1-3-8-24;3-2(4,5)1(6)7/h1-5,7-9,11-17,19-20,27-28H,6,10,18,21-22H2,(H,34,35)(H,36,38)(H,37,41)(H,39,40);(H,6,7)/t27?,28-;/m1./s1.

What are the key properties of 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 665.67 g/mol, XLogP of 5.03, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69028576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).