(2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate

C33H37F3N4O6S — CID 87664672

About (2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate

(2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 87664672) has the molecular formula C33H37F3N4O6S and a molecular weight of 674.74 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate
• PubChem CID: 87664672
• Molecular Formula: C33H37F3N4O6S
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.24
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate
• SMILES: CS(=O)CC[C@H](NC(=O)CCCCCNc1ccccn1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H37F3N4O6S/c1-47(45)21-18-26(39-29(41)13-6-3-8-19-37-28-12-7-9-20-38-28)31(43)40-27(22-30(42)46-32(44)33(34,35)36)25-16-14-24(15-17-25)23-10-4-2-5-11-23/h2,4-5,7,9-12,14-17,20,26-27H,3,6,8,13,18-19,21-22H2,1H3,(H,37,38)(H,39,41)(H,40,43)/t26-,27?,47?/m0/s1
• InChIKey: MZQMXBJQOLWESH-USYHZMEQSA-N
• XLogP: 4.85
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	4.85
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)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate (CID 87664672) is (2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate is CS(=O)CC[C@H](NC(=O)CCCCCNc1ccccn1)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)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate?

The InChIKey is MZQMXBJQOLWESH-USYHZMEQSA-N. The full InChI is InChI=1S/C33H37F3N4O6S/c1-47(45)21-18-26(39-29(41)13-6-3-8-19-37-28-12-7-9-20-38-28)31(43)40-27(22-30(42)46-32(44)33(34,35)36)25-16-14-24(15-17-25)23-10-4-2-5-11-23/h2,4-5,7,9-12,14-17,20,26-27H,3,6,8,13,18-19,21-22H2,1H3,(H,37,38)(H,39,41)(H,40,43)/t26-,27?,47?/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate?

(2,2,2-trifluoroacetyl) 3-[[(2S)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 674.74 g/mol, XLogP of 4.85, 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)-4-methylsulfinyl-2-[6-(pyridin-2-ylamino)hexanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 87664672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).