[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C₂₁H₂₇FN₄O₄ — CID 8742121

About [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 8742121) has the molecular formula C₂₁H₂₇FN₄O₄ and a molecular weight of 418.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
• PubChem CID: 8742121
• Molecular Formula: C₂₁H₂₇FN₄O₄
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.20
• IUPAC Name: [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
• SMILES: Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C21H27FN4O4/c1-11(2)17(23-20(28)15-7-9-16(22)10-8-15)21(29)30-14(5)19(27)24-18-12(3)25-26(6)13(18)4/h7-11,14,17H,1-6H3,(H,23,28)(H,24,27)/t14-,17+/m1/s1
• InChIKey: SDXXPVXUTKOTPO-PBHICJAKSA-N
• XLogP: 2.50
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?

The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 8742121) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?

The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C.

What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?

The InChIKey is SDXXPVXUTKOTPO-PBHICJAKSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-11(2)17(23-20(28)15-7-9-16(22)10-8-15)21(29)30-14(5)19(27)24-18-12(3)25-26(6)13(18)4/h7-11,14,17H,1-6H3,(H,23,28)(H,24,27)/t14-,17+/m1/s1.

What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 418.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8742121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8742121 — identifiers, structure, computed properties (public domain)

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