[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C22H29N3O5 — CID 11934530

About [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 11934530) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• PubChem CID: 11934530
• Molecular Formula: C22H29N3O5
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.21
• IUPAC Name: [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• SMILES: Cc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c1
• InChI: InChI=1S/C22H29N3O5/c1-13-8-9-14(2)17(11-13)23-19(27)16(4)30-18(26)12-25-20(28)22(24-21(25)29)10-6-5-7-15(22)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,23,27)(H,24,29)/t15-,16+,22+/m0/s1
• InChIKey: ITZZDCGPIQZBMC-WJONJSRFSA-N
• XLogP: 2.67
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 11934530) is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

What is the SMILES notation for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The canonical SMILES for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is Cc1ccc(C)c(NC(=O)[C@@H](C)OC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c1.

What is the InChIKey of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The InChIKey is ITZZDCGPIQZBMC-WJONJSRFSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-13-8-9-14(2)17(11-13)23-19(27)16(4)30-18(26)12-25-20(28)22(24-21(25)29)10-6-5-7-15(22)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H,23,27)(H,24,29)/t15-,16+,22+/m0/s1.

What are the key properties of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 415.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 11934530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).