(2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate

C37H37F3N4O5S — CID 87663480

About (2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate

(2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 87663480) has the molecular formula C37H37F3N4O5S and a molecular weight of 706.79 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate
• PubChem CID: 87663480
• Molecular Formula: C37H37F3N4O5S
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.24
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate
• SMILES: O=C(CCCCNc1ccccn1)N[C@H](CSCc1ccccc1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H37F3N4O5S/c38-37(39,40)36(48)49-34(46)23-30(29-19-17-28(18-20-29)27-13-5-2-6-14-27)44-35(47)31(25-50-24-26-11-3-1-4-12-26)43-33(45)16-8-10-22-42-32-15-7-9-21-41-32/h1-7,9,11-15,17-21,30-31H,8,10,16,22-25H2,(H,41,42)(H,43,45)(H,44,47)/t30?,31-/m1/s1
• InChIKey: UZYOVWHVIQZLAY-NLIBRCFJSA-N
• XLogP: 6.63
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate (CID 87663480) is (2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate is O=C(CCCCNc1ccccn1)N[C@H](CSCc1ccccc1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate?

The InChIKey is UZYOVWHVIQZLAY-NLIBRCFJSA-N. The full InChI is InChI=1S/C37H37F3N4O5S/c38-37(39,40)36(48)49-34(46)23-30(29-19-17-28(18-20-29)27-13-5-2-6-14-27)44-35(47)31(25-50-24-26-11-3-1-4-12-26)43-33(45)16-8-10-22-42-32-15-7-9-21-41-32/h1-7,9,11-15,17-21,30-31H,8,10,16,22-25H2,(H,41,42)(H,43,45)(H,44,47)/t30?,31-/m1/s1.

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

(2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 706.79 g/mol, XLogP of 6.63, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 87663480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).