[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

C23H36N2O4 — CID 2123245

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCCN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2)C1CCCCC1
InChIInChI=1S/C23H36N2O4/c1-3-25(19-7-5-4-6-8-19)20(27)14-29-21(28)22-10-17-9-18(11-22)13-23(12-17,15-22)24-16(2)26/h17-19H,3-15H2,1-2H3,(H,24,26)/t17-,18+,22?,23?
InChIKeyGWFHTRZZHVQLRW-WVKNIADZSA-N
MW404.55 g/mol
LogP3.19
Rot. Bonds6

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 2123245) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID2123245
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCCN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2)C1CCCCC1
InChIInChI=1S/C23H36N2O4/c1-3-25(19-7-5-4-6-8-19)20(27)14-29-21(28)22-10-17-9-18(11-22)13-23(12-17,15-22)24-16(2)26/h17-19H,3-15H2,1-2H3,(H,24,26)/t17-,18+,22?,23?
InChIKeyGWFHTRZZHVQLRW-WVKNIADZSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (CID 2123245) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is CCN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is GWFHTRZZHVQLRW-WVKNIADZSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-3-25(19-7-5-4-6-8-19)20(27)14-29-21(28)22-10-17-9-18(11-22)13-23(12-17,15-22)24-16(2)26/h17-19H,3-15H2,1-2H3,(H,24,26)/t17-,18+,22?,23?.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 2123245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).