[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C22H30N4O5 — CID 27537627

IUPAC[(2S)-1-[4-(dimethylamino)anilino]-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)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H30N4O5/c1-15(19(28)23-16-8-10-17(11-9-16)25(2)3)31-18(27)7-6-14-26-20(29)22(24-21(26)30)12-4-5-13-22/h8-11,15H,4-7,12-14H2,1-3H3,(H,23,28)(H,24,30)/t15-/m0/s1
InChIKeyPPVYGDHXZRJBNB-HNNXBMFYSA-N
MW430.51 g/mol
LogP2.27
Rot. Bonds8

About [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 27537627) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID27537627
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name[(2S)-1-[4-(dimethylamino)anilino]-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)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H30N4O5/c1-15(19(28)23-16-8-10-17(11-9-16)25(2)3)31-18(27)7-6-14-26-20(29)22(24-21(26)30)12-4-5-13-22/h8-11,15H,4-7,12-14H2,1-3H3,(H,23,28)(H,24,30)/t15-/m0/s1
InChIKeyPPVYGDHXZRJBNB-HNNXBMFYSA-N
XLogP2.27
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[(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-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 51571315
[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-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703286
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703323
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 92784210
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47093948
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 55444150
[(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-(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-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061305

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 27537627) is [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [(2S)-1-[4-(dimethylamino)anilino]-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)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is PPVYGDHXZRJBNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-15(19(28)23-16-8-10-17(11-9-16)25(2)3)31-18(27)7-6-14-26-20(29)22(24-21(26)30)12-4-5-13-22/h8-11,15H,4-7,12-14H2,1-3H3,(H,23,28)(H,24,30)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 430.51 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 27537627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).