3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C35H36F3N5O6 — CID 69030241

About 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69030241) has the molecular formula C35H36F3N5O6 and a molecular weight of 679.70 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69030241
• Molecular Formula: C35H36F3N5O6
• Molecular Weight: 679.70 g/mol
• Exact Mass: 679.26
• IUPAC Name: 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]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)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H35N5O4.C2HF3O2/c39-31(11-5-7-19-36-30-10-4-6-18-35-30)37-29(22-24-16-20-34-21-17-24)33(42)38-28(23-32(40)41)27-14-12-26(13-15-27)25-8-2-1-3-9-25;3-2(4,5)1(6)7/h1-4,6,8-10,12-18,20-21,28-29H,5,7,11,19,22-23H2,(H,35,36)(H,37,39)(H,38,42)(H,40,41);(H,6,7)/t28?,29-;/m0./s1
• InChIKey: XEFYVMXEQHHXMY-ARHHNASGSA-N
• XLogP: 5.42
• TPSA: 170.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.70
LogP ≤ 5	5.42
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-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 69030241) is 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]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)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XEFYVMXEQHHXMY-ARHHNASGSA-N. The full InChI is InChI=1S/C33H35N5O4.C2HF3O2/c39-31(11-5-7-19-36-30-10-4-6-18-35-30)37-29(22-24-16-20-34-21-17-24)33(42)38-28(23-32(40)41)27-14-12-26(13-15-27)25-8-2-1-3-9-25;3-2(4,5)1(6)7/h1-4,6,8-10,12-18,20-21,28-29H,5,7,11,19,22-23H2,(H,35,36)(H,37,39)(H,38,42)(H,40,41);(H,6,7)/t28?,29-;/m0./s1.

What are the key properties of 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 679.70 g/mol, XLogP of 5.42, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylphenyl)-3-[[(2S)-3-pyridin-4-yl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69030241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).