[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

C21H32N2O5 — CID 22489781

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H32N2O5/c1-13(17(24)23-19(26)22-16-5-3-2-4-6-16)28-18(25)20-8-14-7-15(9-20)11-21(27,10-14)12-20/h13-16,27H,2-12H2,1H3,(H2,22,23,24,26)/t13-,14+,15+,20?,21?/m1/s1
InChIKeyLFPAURHSZGDCPY-VLKDCALQSA-N
MW392.50 g/mol
LogP2.41
Rot. Bonds4

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (PubChem CID 22489781) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
PubChem CID22489781
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H32N2O5/c1-13(17(24)23-19(26)22-16-5-3-2-4-6-16)28-18(25)20-8-14-7-15(9-20)11-21(27,10-14)12-20/h13-16,27H,2-12H2,1H3,(H2,22,23,24,26)/t13-,14+,15+,20?,21?/m1/s1
InChIKeyLFPAURHSZGDCPY-VLKDCALQSA-N
XLogP2.41
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947528
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947332
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23314777
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98363349
[1-(cyclohexylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 5022944
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947500
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863511
cis-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 11921069
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 8942988
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947055
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 8942981

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate (CID 22489781) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is C[C@@H](OC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is LFPAURHSZGDCPY-VLKDCALQSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-13(17(24)23-19(26)22-16-5-3-2-4-6-16)28-18(25)20-8-14-7-15(9-20)11-21(27,10-14)12-20/h13-16,27H,2-12H2,1H3,(H2,22,23,24,26)/t13-,14+,15+,20?,21?/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 22489781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).