[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C21H25N3O7 — CID 51571315

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESC[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O7/c1-13(18(26)22-14-6-7-15-16(11-14)30-12-29-15)31-17(25)5-4-10-24-19(27)21(23-20(24)28)8-2-3-9-21/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,22,26)(H,23,28)/t13-/m1/s1
InChIKeyZNVUNDZVHUEIBW-CYBMUJFWSA-N
MW431.45 g/mol
LogP1.93
Rot. Bonds7

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 51571315) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID51571315
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESC[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O7/c1-13(18(26)22-14-6-7-15-16(11-14)30-12-29-15)31-17(25)5-4-10-24-19(27)21(23-20(24)28)8-2-3-9-21/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,22,26)(H,23,28)/t13-/m1/s1
InChIKeyZNVUNDZVHUEIBW-CYBMUJFWSA-N
XLogP1.93
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 45355052
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 27537627
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 25409091
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 9384356
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703286
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635214
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 92786564
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061243
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671735
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703323
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061305
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671746

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 51571315) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is C[C@@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is ZNVUNDZVHUEIBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-13(18(26)22-14-6-7-15-16(11-14)30-12-29-15)31-17(25)5-4-10-24-19(27)21(23-20(24)28)8-2-3-9-21/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,22,26)(H,23,28)/t13-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 431.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 51571315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).