methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate

C21H32F3N3O6 — CID 11798888

About methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate (PubChem CID 11798888) has the molecular formula C21H32F3N3O6 and a molecular weight of 479.50 g/mol. Its IUPAC name is methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 11798888
• Molecular Formula: C21H32F3N3O6
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.22
• IUPAC Name: methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
• InChI: InChI=1S/C21H32F3N3O6/c1-11(2)16(18(30)21(22,23)24)26-19(31)13-7-6-10-27(13)20(32)17(12(3)4)25-14(28)8-9-15(29)33-5/h11-13,16-17H,6-10H2,1-5H3,(H,25,28)(H,26,31)/t13-,16?,17-/m0/s1
• InChIKey: ZPDSAQMVUXBCHW-KAKCIXEOSA-N
• XLogP: 1.34
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate (CID 11798888) is methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C.

What is the InChIKey of methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate?

The InChIKey is ZPDSAQMVUXBCHW-KAKCIXEOSA-N. The full InChI is InChI=1S/C21H32F3N3O6/c1-11(2)16(18(30)21(22,23)24)26-19(31)13-7-6-10-27(13)20(32)17(12(3)4)25-14(28)8-9-15(29)33-5/h11-13,16-17H,6-10H2,1-5H3,(H,25,28)(H,26,31)/t13-,16?,17-/m0/s1.

What are the key properties of methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate?

methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate has a molecular weight of 479.50 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 11798888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).