[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C21H29N5O4 — CID 8915405

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8915405) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
• PubChem CID: 8915405
• Molecular Formula: C21H29N5O4
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.22
• IUPAC Name: [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
• SMILES: CC(C)NC(=O)NCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)cc1
• InChI: InChI=1S/C21H29N5O4/c1-13(2)24-21(29)22-12-16-6-8-17(9-7-16)20(28)30-15(5)19(27)25-18-10-11-23-26(18)14(3)4/h6-11,13-15H,12H2,1-5H3,(H,25,27)(H2,22,24,29)/t15-/m0/s1
• InChIKey: RTZPPPWJIOMBDI-HNNXBMFYSA-N
• XLogP: 2.86
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?

The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8915405) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?

The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)cc1.

What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?

The InChIKey is RTZPPPWJIOMBDI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-13(2)24-21(29)22-12-16-6-8-17(9-7-16)20(28)30-15(5)19(27)25-18-10-11-23-26(18)14(3)4/h6-11,13-15H,12H2,1-5H3,(H,25,27)(H2,22,24,29)/t15-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 415.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8915405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).