[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate

C19H29N3O6 — CID 98218993

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2
InChIInChI=1S/C19H29N3O6/c1-12(23)22-19-8-13-5-14(9-19)7-18(6-13,11-19)16(25)28-10-15(24)21-17(26)20-3-4-27-2/h13-14H,3-11H2,1-2H3,(H,22,23)(H2,20,21,24,26)/t13-,14-,18?,19?/m1/s1
InChIKeyHPTVAEOTRPXATO-CXTCDGGRSA-N
MW395.46 g/mol
LogP0.48
Rot. Bonds7

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 98218993) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID98218993
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2
InChIInChI=1S/C19H29N3O6/c1-12(23)22-19-8-13-5-14(9-19)7-18(6-13,11-19)16(25)28-10-15(24)21-17(26)20-3-4-27-2/h13-14H,3-11H2,1-2H3,(H,22,23)(H2,20,21,24,26)/t13-,14-,18?,19?/m1/s1
InChIKeyHPTVAEOTRPXATO-CXTCDGGRSA-N
XLogP0.48
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 21268393
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98277313
[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 23350592
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833164
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447991
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98215186
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29351125
dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 98365558
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate (CID 98218993) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate is COCCNC(=O)NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is HPTVAEOTRPXATO-CXTCDGGRSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-12(23)22-19-8-13-5-14(9-19)7-18(6-13,11-19)16(25)28-10-15(24)21-17(26)20-3-4-27-2/h13-14H,3-11H2,1-2H3,(H,22,23)(H2,20,21,24,26)/t13-,14-,18?,19?/m1/s1.
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 98218993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).