[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

C27H29NO4 — CID 25337929

IUPAC[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1)(C3)C2
InChIInChI=1S/C27H29NO4/c1-18(29)28-27-15-19-12-20(16-27)14-26(13-19,17-27)25(31)32-24(22-10-6-3-7-11-22)23(30)21-8-4-2-5-9-21/h2-11,19-20,24H,12-17H2,1H3,(H,28,29)/t19-,20+,24-,26?,27?/m1/s1
InChIKeyTYWHUKRREHBCEQ-OWFUXJCGSA-N
MW431.53 g/mol
LogP4.63
Rot. Bonds6

About [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 25337929) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID25337929
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1)(C3)C2
InChIInChI=1S/C27H29NO4/c1-18(29)28-27-15-19-12-20(16-27)14-26(13-19,17-27)25(31)32-24(22-10-6-3-7-11-22)23(30)21-8-4-2-5-9-21/h2-11,19-20,24H,12-17H2,1H3,(H,28,29)/t19-,20+,24-,26?,27?/m1/s1
InChIKeyTYWHUKRREHBCEQ-OWFUXJCGSA-N
XLogP4.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

(2-oxo-1,2-diphenylethyl) 3-acetamidoadamantane-1-carboxylate
CID 4028003
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328379
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361095
(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate
CID 16575590
1,3-benzothiazol-2-ylmethyl 3-acetamidoadamantane-1-carboxylate
CID 18164527
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98244288
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337612
[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
[(1R)-2-oxo-1,2-diphenylethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2386563
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361133
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (CID 25337929) is [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1)(C3)C2.
What is the InChIKey of [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is TYWHUKRREHBCEQ-OWFUXJCGSA-N. The full InChI is InChI=1S/C27H29NO4/c1-18(29)28-27-15-19-12-20(16-27)14-26(13-19,17-27)25(31)32-24(22-10-6-3-7-11-22)23(30)21-8-4-2-5-9-21/h2-11,19-20,24H,12-17H2,1H3,(H,28,29)/t19-,20+,24-,26?,27?/m1/s1.
What are the key properties of [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 25337929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).