[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate

C26H36N2O4 — CID 98365525

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)(C3)C2
InChIInChI=1S/C26H36N2O4/c1-18(29)27-26-13-20-10-21(14-26)12-25(11-20,17-26)23(31)32-16-22(30)28(24(2,3)4)15-19-8-6-5-7-9-19/h5-9,20-21H,10-17H2,1-4H3,(H,27,29)/t20-,21-,25?,26?/m0/s1
InChIKeyDGBUQXFWWOWLFE-ITYMFSOSSA-N
MW440.58 g/mol
LogP3.83
Rot. Bonds6

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate (PubChem CID 98365525) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
PubChem CID98365525
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)(C3)C2
InChIInChI=1S/C26H36N2O4/c1-18(29)27-26-13-20-10-21(14-26)12-25(11-20,17-26)23(31)32-16-22(30)28(24(2,3)4)15-19-8-6-5-7-9-19/h5-9,20-21H,10-17H2,1-4H3,(H,27,29)/t20-,21-,25?,26?/m0/s1
InChIKeyDGBUQXFWWOWLFE-ITYMFSOSSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98244288
[2-[benzyl(methyl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98285905
[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 4841269
1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
CID 18164527
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29351125
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
2-(4-chlorophenoxy)ethyl (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29246551
(2-oxo-1,2-diphenylethyl) 3-acetamidoadamantane-1-carboxylate
CID 4028003
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337929
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98215186

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate (CID 98365525) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)(C3)C2.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is DGBUQXFWWOWLFE-ITYMFSOSSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-18(29)27-26-13-20-10-21(14-26)12-25(11-20,17-26)23(31)32-16-22(30)28(24(2,3)4)15-19-8-6-5-7-9-19/h5-9,20-21H,10-17H2,1-4H3,(H,27,29)/t20-,21-,25?,26?/m0/s1.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 98365525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).