ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate

C26H35F3N4O6 — CID 67875841

About ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate

ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate (PubChem CID 67875841) has the molecular formula C26H35F3N4O6 and a molecular weight of 556.58 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate
• PubChem CID: 67875841
• Molecular Formula: C26H35F3N4O6
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.25
• IUPAC Name: ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)[C@H](CC)CNC(=O)N2CCC[C@H]2C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C26H35F3N4O6/c1-5-16(22(35)31-18-11-9-17(10-12-18)24(37)39-6-2)14-30-25(38)33-13-7-8-19(33)23(36)32-20(15(3)4)21(34)26(27,28)29/h9-12,15-16,19-20H,5-8,13-14H2,1-4H3,(H,30,38)(H,31,35)(H,32,36)/t16-,19+,20?/m1/s1
• InChIKey: WAIXAEWSGWZIRJ-UGNHXKFCSA-N
• XLogP: 3.27
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate (CID 67875841) is ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](CC)CNC(=O)N2CCC[C@H]2C(=O)NC(C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate?

The InChIKey is WAIXAEWSGWZIRJ-UGNHXKFCSA-N. The full InChI is InChI=1S/C26H35F3N4O6/c1-5-16(22(35)31-18-11-9-17(10-12-18)24(37)39-6-2)14-30-25(38)33-13-7-8-19(33)23(36)32-20(15(3)4)21(34)26(27,28)29/h9-12,15-16,19-20H,5-8,13-14H2,1-4H3,(H,30,38)(H,31,35)(H,32,36)/t16-,19+,20?/m1/s1.

What are the key properties of ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate?

ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate has a molecular weight of 556.58 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2R)-2-[[[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carbonyl]amino]methyl]butanoyl]amino]benzoate is sourced from PubChem (CID 67875841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).