[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate

C25H32N2O4 — CID 8601927

IUPAC[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)O[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C25H32N2O4/c28-21(31-22(19-4-2-1-3-5-19)23(29)27-20-6-7-20)8-9-26-24(30)25-13-16-10-17(14-25)12-18(11-16)15-25/h1-5,16-18,20,22H,6-15H2,(H,26,30)(H,27,29)/t16?,17?,18?,22-,25?/m1/s1
InChIKeyCNKDRQBPAUOUBS-DRQCUQGNSA-N
MW424.54 g/mol
LogP3.27
Rot. Bonds8

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate (PubChem CID 8601927) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate
PubChem CID8601927
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate
SMILESO=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)O[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C25H32N2O4/c28-21(31-22(19-4-2-1-3-5-19)23(29)27-20-6-7-20)8-9-26-24(30)25-13-16-10-17(14-25)12-18(11-16)15-25/h1-5,16-18,20,22H,6-15H2,(H,26,30)(H,27,29)/t16?,17?,18?,22-,25?/m1/s1
InChIKeyCNKDRQBPAUOUBS-DRQCUQGNSA-N
XLogP3.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 3-(adamantane-1-carbonylamino)propanoate
CID 55392170
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
CID 55366093
N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]adamantane-1-carboxamide
CID 140543011
N-[3-[[cyclopropyl(phenyl)methyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51295981
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(2-fluorophenyl)propanoate
CID 8514509
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 55390691
(2S)-2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-cyclopropyl-2-phenylacetamide
CID 26619889
N-[3-[(2-amino-2-oxo-1-phenylethyl)amino]-3-oxopropyl]adamantane-1-carboxamide
CID 51308768
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 45354130
phenyl 4-(adamantane-1-carbonylamino)butanoate
CID 18281096
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9414934
N-[4-(benzhydrylamino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398026

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate (CID 8601927) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate is O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)O[C@@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate?
The InChIKey is CNKDRQBPAUOUBS-DRQCUQGNSA-N. The full InChI is InChI=1S/C25H32N2O4/c28-21(31-22(19-4-2-1-3-5-19)23(29)27-20-6-7-20)8-9-26-24(30)25-13-16-10-17(14-25)12-18(11-16)15-25/h1-5,16-18,20,22H,6-15H2,(H,26,30)(H,27,29)/t16?,17?,18?,22-,25?/m1/s1.
What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate?
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate has a molecular weight of 424.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8601927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).