[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

C23H36N2O4 — CID 7190728

IUPAC[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C23H36N2O4/c1-15(21(27)25(2)19-6-4-3-5-7-19)29-20(26)14-24-22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h15-19H,3-14H2,1-2H3,(H,24,28)/t15-,16?,17?,18?,23?/m1/s1
InChIKeyIEPVJTWWSTWYBJ-LRYXAPPNSA-N
MW404.55 g/mol
LogP3.04
Rot. Bonds6

About [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 7190728) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID7190728
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C23H36N2O4/c1-15(21(27)25(2)19-6-4-3-5-7-19)29-20(26)14-24-22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h15-19H,3-14H2,1-2H3,(H,24,28)/t15-,16?,17?,18?,23?/m1/s1
InChIKeyIEPVJTWWSTWYBJ-LRYXAPPNSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate with MolForge

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Related Compounds

(2-Oxo-2-piperidin-1-ylethyl) 2-(adamantane-1-carbonylamino)acetate
CID 3635511
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 5036659
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 4028657
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3919970
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 4553339
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 8422061
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888761
ethyl N-(1-adamantylcarbonyl)alaninate
CID 2834601
Methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate
CID 4303271
N-[1-(2,6-dimethylmorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 18108384
Methyl 2-[[2-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoate
CID 582782
Leucine, N-[N2,N6-bis(1-adamantylcarbonyl)-L-lysyl]-, methyl ester, L-
CID 585582

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (CID 7190728) is [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is C[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N(C)C1CCCCC1.
What is the InChIKey of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is IEPVJTWWSTWYBJ-LRYXAPPNSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-15(21(27)25(2)19-6-4-3-5-7-19)29-20(26)14-24-22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h15-19H,3-14H2,1-2H3,(H,24,28)/t15-,16?,17?,18?,23?/m1/s1.
What are the key properties of [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 404.55 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 7190728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).