[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate

C23H36N4O5 — CID 55524799

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H36N4O5/c1-15(21(30)27-7-5-26(6-8-27)16(2)28)32-20(29)3-4-24-22(31)25-23-12-17-9-18(13-23)11-19(10-17)14-23/h15,17-19H,3-14H2,1-2H3,(H2,24,25,31)
InChIKeyNOYFCZTWMDIVJX-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.27
Rot. Bonds6

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate (PubChem CID 55524799) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
PubChem CID55524799
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C23H36N4O5/c1-15(21(30)27-7-5-26(6-8-27)16(2)28)32-20(29)3-4-24-22(31)25-23-12-17-9-18(13-23)11-19(10-17)14-23/h15,17-19H,3-14H2,1-2H3,(H2,24,25,31)
InChIKeyNOYFCZTWMDIVJX-UHFFFAOYSA-N
XLogP1.27
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate with MolForge

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Related Compounds

[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 55422522
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 42900435
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
CID 11362548
1-(1-adamantyl)-3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]urea
CID 119520066
3-(1-adamantylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 46564892
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 154763430
1-(1-adamantyl)-3-(2-aminopropyl)urea
CID 63731476
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947692
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878
1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166668
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea
CID 66794706

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate (CID 55524799) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate is CC(=O)N1CCN(C(=O)C(C)OC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
The InChIKey is NOYFCZTWMDIVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-15(21(30)27-7-5-26(6-8-27)16(2)28)32-20(29)3-4-24-22(31)25-23-12-17-9-18(13-23)11-19(10-17)14-23/h15,17-19H,3-14H2,1-2H3,(H2,24,25,31).
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate has a molecular weight of 448.56 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate is sourced from PubChem (CID 55524799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).