(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate

C32H35F3N4O5 — CID 87664132

About (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate (PubChem CID 87664132) has the molecular formula C32H35F3N4O5 and a molecular weight of 612.65 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate
• PubChem CID: 87664132
• Molecular Formula: C32H35F3N4O5
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.26
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate
• SMILES: CCCC[C@@H](NC(=O)CCCNc1ccccn1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H35F3N4O5/c1-2-3-12-25(38-28(40)14-9-20-37-27-13-7-8-19-36-27)30(42)39-26(21-29(41)44-31(43)32(33,34)35)24-17-15-23(16-18-24)22-10-5-4-6-11-22/h4-8,10-11,13,15-19,25-26H,2-3,9,12,14,20-21H2,1H3,(H,36,37)(H,38,40)(H,39,42)/t25-,26?/m1/s1
• InChIKey: XKENDODUEMSDRK-DCWQJPKNSA-N
• XLogP: 5.50
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
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-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate (CID 87664132) is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate is CCCC[C@@H](NC(=O)CCCNc1ccccn1)C(=O)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-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate?

The InChIKey is XKENDODUEMSDRK-DCWQJPKNSA-N. The full InChI is InChI=1S/C32H35F3N4O5/c1-2-3-12-25(38-28(40)14-9-20-37-27-13-7-8-19-36-27)30(42)39-26(21-29(41)44-31(43)32(33,34)35)24-17-15-23(16-18-24)22-10-5-4-6-11-22/h4-8,10-11,13,15-19,25-26H,2-3,9,12,14,20-21H2,1H3,(H,36,37)(H,38,40)(H,39,42)/t25-,26?/m1/s1.

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

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate has a molecular weight of 612.65 g/mol, XLogP of 5.50, 15 rotatable bonds, 3 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-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate is sourced from PubChem (CID 87664132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).