3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid

C30H31F3N4O6 — CID 69030271

About 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid (PubChem CID 69030271) has the molecular formula C30H31F3N4O6 and a molecular weight of 600.59 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid
• PubChem CID: 69030271
• Molecular Formula: C30H31F3N4O6
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.22
• IUPAC Name: 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@H](COC(=O)C(F)(F)F)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H31F3N4O6/c31-30(32,33)29(42)43-19-24(36-26(38)11-5-7-17-35-25-10-4-6-16-34-25)28(41)37-23(18-27(39)40)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23-24H,5,7,11,17-19H2,(H,34,35)(H,36,38)(H,37,41)(H,39,40)/t23?,24-/m0/s1
• InChIKey: JTPLJXLQQLVQAI-CGAIIQECSA-N
• XLogP: 4.25
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
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)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid?

The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid (CID 69030271) is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid.

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

The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid is O=C(O)CC(NC(=O)[C@H](COC(=O)C(F)(F)F)NC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is JTPLJXLQQLVQAI-CGAIIQECSA-N. The full InChI is InChI=1S/C30H31F3N4O6/c31-30(32,33)29(42)43-19-24(36-26(38)11-5-7-17-35-25-10-4-6-16-34-25)28(41)37-23(18-27(39)40)22-14-12-21(13-15-22)20-8-2-1-3-9-20/h1-4,6,8-10,12-16,23-24H,5,7,11,17-19H2,(H,34,35)(H,36,38)(H,37,41)(H,39,40)/t23?,24-/m0/s1.

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

3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid has a molecular weight of 600.59 g/mol, XLogP of 4.25, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 69030271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).