3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C32H37F3N4O6 — CID 69027561

About 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69027561) has the molecular formula C32H37F3N4O6 and a molecular weight of 630.66 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69027561
• Molecular Formula: C32H37F3N4O6
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.27
• IUPAC Name: 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCC[C@H](NC(=O)CCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H36N4O4.C2HF3O2/c1-2-3-12-25(33-28(35)14-9-20-32-27-13-7-8-19-31-27)30(38)34-26(21-29(36)37)24-17-15-23(16-18-24)22-10-5-4-6-11-22;3-2(4,5)1(6)7/h4-8,10-11,13,15-19,25-26H,2-3,9,12,14,20-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37);(H,6,7)/t25-,26?;/m0./s1
• InChIKey: MDJUSAZBZVATRN-XZTCEYQHSA-N
• XLogP: 5.58
• TPSA: 157.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 69027561) is 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is MDJUSAZBZVATRN-XZTCEYQHSA-N. The full InChI is InChI=1S/C30H36N4O4.C2HF3O2/c1-2-3-12-25(33-28(35)14-9-20-32-27-13-7-8-19-31-27)30(38)34-26(21-29(36)37)24-17-15-23(16-18-24)22-10-5-4-6-11-22;3-2(4,5)1(6)7/h4-8,10-11,13,15-19,25-26H,2-3,9,12,14,20-21H2,1H3,(H,31,32)(H,33,35)(H,34,38)(H,36,37);(H,6,7)/t25-,26?;/m0./s1.

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

3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 630.66 g/mol, XLogP of 5.58, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylphenyl)-3-[[(2S)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69027561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).