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

C33H37F3N4O5 — CID 87664010

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

(2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 87664010) has the molecular formula C33H37F3N4O5 and a molecular weight of 626.68 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate
• PubChem CID: 87664010
• Molecular Formula: C33H37F3N4O5
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.27
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate
• SMILES: CC(C)(C)[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H37F3N4O5/c1-32(2,3)29(40-27(41)14-8-10-20-38-26-13-7-9-19-37-26)30(43)39-25(21-28(42)45-31(44)33(34,35)36)24-17-15-23(16-18-24)22-11-5-4-6-12-22/h4-7,9,11-13,15-19,25,29H,8,10,14,20-21H2,1-3H3,(H,37,38)(H,39,43)(H,40,41)/t25?,29-/m1/s1
• InChIKey: VNBMSQQOQBOHSE-SNSSHHSLSA-N
• XLogP: 5.74
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	5.74
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-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate (CID 87664010) is (2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate.

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

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate is CC(C)(C)[C@H](NC(=O)CCCCNc1ccccn1)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)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate?

The InChIKey is VNBMSQQOQBOHSE-SNSSHHSLSA-N. The full InChI is InChI=1S/C33H37F3N4O5/c1-32(2,3)29(40-27(41)14-8-10-20-38-26-13-7-9-19-37-26)30(43)39-25(21-28(42)45-31(44)33(34,35)36)24-17-15-23(16-18-24)22-11-5-4-6-12-22/h4-7,9,11-13,15-19,25,29H,8,10,14,20-21H2,1-3H3,(H,37,38)(H,39,43)(H,40,41)/t25?,29-/m1/s1.

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

(2,2,2-trifluoroacetyl) 3-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 626.68 g/mol, XLogP of 5.74, 13 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-[[(2S)-3,3-dimethyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 87664010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).