3-(4-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C31H34ClF3N4O7 — CID 69028308

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

3-(4-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69028308) has the molecular formula C31H34ClF3N4O7 and a molecular weight of 667.08 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69028308
• Molecular Formula: C31H34ClF3N4O7
• Molecular Weight: 667.08 g/mol
• Exact Mass: 666.21
• IUPAC Name: 3-(4-chlorophenyl)-3-[[3-phenylmethoxy-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(COCc1ccccc1)NC(=O)CCCCNc1ccccn1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H33ClN4O5.C2HF3O2/c30-23-14-12-22(13-15-23)24(18-28(36)37)34-29(38)25(20-39-19-21-8-2-1-3-9-21)33-27(35)11-5-7-17-32-26-10-4-6-16-31-26;3-2(4,5)1(6)7/h1-4,6,8-10,12-16,24-25H,5,7,11,17-20H2,(H,31,32)(H,33,35)(H,34,38)(H,36,37);(H,6,7)
• InChIKey: BKYGHEUTOCXXHO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 166.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.08
LogP ≤ 5	4.98
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-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 69028308) is 3-(4-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(4-chlorophenyl)-3-[[3-phenylmethoxy-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(COCc1ccccc1)NC(=O)CCCCNc1ccccn1)c1ccc(Cl)cc1.

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

The InChIKey is BKYGHEUTOCXXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O5.C2HF3O2/c30-23-14-12-22(13-15-23)24(18-28(36)37)34-29(38)25(20-39-19-21-8-2-1-3-9-21)33-27(35)11-5-7-17-32-26-10-4-6-16-31-26;3-2(4,5)1(6)7/h1-4,6,8-10,12-16,24-25H,5,7,11,17-20H2,(H,31,32)(H,33,35)(H,34,38)(H,36,37);(H,6,7).

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

3-(4-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 667.08 g/mol, XLogP of 4.98, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[[3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69028308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).