[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

C24H32N2O5 — CID 9127801

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)COC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C24H32N2O5/c1-15-4-3-5-16(2)22(15)26-19(27)12-25-20(28)13-31-21(29)11-23-7-17-6-18(8-23)10-24(30,9-17)14-23/h3-5,17-18,30H,6-14H2,1-2H3,(H,25,28)(H,26,27)/t17-,18+,23?,24?
InChIKeyYIQWONIYQKNEOV-ISVJADKWSA-N
MW428.53 g/mol
LogP2.62
Rot. Bonds7

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (PubChem CID 9127801) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
PubChem CID9127801
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)COC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C24H32N2O5/c1-15-4-3-5-16(2)22(15)26-19(27)12-25-20(28)13-31-21(29)11-23-7-17-6-18(8-23)10-24(30,9-17)14-23/h3-5,17-18,30H,6-14H2,1-2H3,(H,25,28)(H,26,27)/t17-,18+,23?,24?
InChIKeyYIQWONIYQKNEOV-ISVJADKWSA-N
XLogP2.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate with MolForge

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(3-hydroxy-1-adamantyl)acetamide
CID 17421165
[2-(3-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126869
[2-(4-methylanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126908
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9126954
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932970
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 9127609
phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127603
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458807
2-[[2-(1-adamantylsulfanyl)acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8513401
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98244738
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003620

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate (CID 9127801) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
The InChIKey is YIQWONIYQKNEOV-ISVJADKWSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-15-4-3-5-16(2)22(15)26-19(27)12-25-20(28)13-31-21(29)11-23-7-17-6-18(8-23)10-24(30,9-17)14-23/h3-5,17-18,30H,6-14H2,1-2H3,(H,25,28)(H,26,27)/t17-,18+,23?,24?.
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate has a molecular weight of 428.53 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate is sourced from PubChem (CID 9127801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).