[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C19H27N5O5 — CID 7821345

About [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7821345) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
• PubChem CID: 7821345
• Molecular Formula: C19H27N5O5
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.20
• IUPAC Name: [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
• SMILES: CC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)CN1C(=O)NC2(CCCC2)C1=O
• InChI: InChI=1S/C19H27N5O5/c1-4-12(2)24-14(7-10-20-24)21-16(26)13(3)29-15(25)11-23-17(27)19(22-18(23)28)8-5-6-9-19/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,21,26)(H,22,28)/t12-,13+/m1/s1
• InChIKey: LFYFVDVBERDIAZ-OLZOCXBDSA-N
• XLogP: 1.59
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

The IUPAC name of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7821345) is [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

What is the SMILES notation for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

The canonical SMILES for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is CC[C@@H](C)n1nccc1NC(=O)[C@H](C)OC(=O)CN1C(=O)NC2(CCCC2)C1=O.

What is the InChIKey of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

The InChIKey is LFYFVDVBERDIAZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-4-12(2)24-14(7-10-20-24)21-16(26)13(3)29-15(25)11-23-17(27)19(22-18(23)28)8-5-6-9-19/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,21,26)(H,22,28)/t12-,13+/m1/s1.

What are the key properties of [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?

[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 405.46 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7821345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).