[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate

C25H32N2O5 — CID 98244288

IUPAC[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)N[C@@H](Cc1ccccc1)C(C)=O)(C3)C2
InChIInChI=1S/C25H32N2O5/c1-16(28)21(9-18-6-4-3-5-7-18)26-22(30)14-32-23(31)24-10-19-8-20(11-24)13-25(12-19,15-24)27-17(2)29/h3-7,19-21H,8-15H2,1-2H3,(H,26,30)(H,27,29)/t19-,20-,21-,24?,25?/m0/s1
InChIKeyATXJQVXAQZGLQF-VDASNVSRSA-N
MW440.54 g/mol
LogP2.32
Rot. Bonds8

About [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate (PubChem CID 98244288) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
PubChem CID98244288
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)N[C@@H](Cc1ccccc1)C(C)=O)(C3)C2
InChIInChI=1S/C25H32N2O5/c1-16(28)21(9-18-6-4-3-5-7-18)26-22(30)14-32-23(31)24-10-19-8-20(11-24)13-25(12-19,15-24)27-17(2)29/h3-7,19-21H,8-15H2,1-2H3,(H,26,30)(H,27,29)/t19-,20-,21-,24?,25?/m0/s1
InChIKeyATXJQVXAQZGLQF-VDASNVSRSA-N
XLogP2.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29351125
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98365525
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 98365558
[2-[di(propan-2-yl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29345331
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328166
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471
1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
CID 18164527
(2,5-dimethylphenyl)methyl 3-acetamidoadamantane-1-carboxylate
CID 55328213
(2-oxo-1,2-diphenylethyl) 3-acetamidoadamantane-1-carboxylate
CID 4028003
[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337929
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98218993

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate (CID 98244288) is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)N[C@@H](Cc1ccccc1)C(C)=O)(C3)C2.
What is the InChIKey of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is ATXJQVXAQZGLQF-VDASNVSRSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-16(28)21(9-18-6-4-3-5-7-18)26-22(30)14-32-23(31)24-10-19-8-20(11-24)13-25(12-19,15-24)27-17(2)29/h3-7,19-21H,8-15H2,1-2H3,(H,26,30)(H,27,29)/t19-,20-,21-,24?,25?/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate?
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 98244288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).