(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate

C29H30F3N5O5 — CID 87900654

About (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate (PubChem CID 87900654) has the molecular formula C29H30F3N5O5 and a molecular weight of 585.58 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate
• PubChem CID: 87900654
• Molecular Formula: C29H30F3N5O5
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.22
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate
• SMILES: O=C(CNC(=O)NCCCCNc1ccccn1)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H30F3N5O5/c30-29(31,32)27(40)42-26(39)18-23(22-13-11-21(12-14-22)20-8-2-1-3-9-20)37-25(38)19-36-28(41)35-17-7-6-16-34-24-10-4-5-15-33-24/h1-5,8-15,23H,6-7,16-19H2,(H,33,34)(H,37,38)(H2,35,36,41)
• InChIKey: ILRJIXIHCOYSTE-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate (CID 87900654) is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate is O=C(CNC(=O)NCCCCNc1ccccn1)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate?

The InChIKey is ILRJIXIHCOYSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O5/c30-29(31,32)27(40)42-26(39)18-23(22-13-11-21(12-14-22)20-8-2-1-3-9-20)37-25(38)19-36-28(41)35-17-7-6-16-34-24-10-4-5-15-33-24/h1-5,8-15,23H,6-7,16-19H2,(H,33,34)(H,37,38)(H2,35,36,41).

What are the key properties of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate?

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate has a molecular weight of 585.58 g/mol, XLogP of 4.12, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 87900654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).