(2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one

C28H29N3O — CID 93010917

IUPAC(2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one
SMILESCC[C@H](C)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)n1ccnc1
InChIInChI=1S/C28H29N3O/c1-3-22(2)26(27(32)31-20-19-29-21-31)30-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-22,26,30H,3H2,1-2H3/t22-,26+/m0/s1
InChIKeyXGBOXQUTPFMYLI-BKMJKUGQSA-N
MW423.56 g/mol
LogP5.52
Rot. Bonds8

About (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one

(2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one (PubChem CID 93010917) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one
PubChem CID93010917
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name(2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one
SMILESCC[C@H](C)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)n1ccnc1
InChIInChI=1S/C28H29N3O/c1-3-22(2)26(27(32)31-20-19-29-21-31)30-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-22,26,30H,3H2,1-2H3/t22-,26+/m0/s1
InChIKeyXGBOXQUTPFMYLI-BKMJKUGQSA-N
XLogP5.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-2-phenylpropyl)imidazole-1-carboxamide
CID 81269387
(2R)-3-methyl-2-(tritylamino)butanoic acid
CID 40522874
2-amino-1-imidazol-1-yl-3-phenylpropan-1-one
CID 110463444
[4-[[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-bis(4-benzoyloxyphenyl)methyl]phenyl] benzoate
CID 102015733
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
N-butan-2-yl-N-(1,3-dioxoisoindol-2-yl)imidazole-1-carboxamide
CID 155280807
di(imidazol-1-yl)methanone;(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 161027435
N-[(2S)-butan-2-yl]imidazole-1-carboxamide
CID 39871202
tert-butyl N-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-1-imidazol-1-yl-1-oxopropan-2-yl]carbamate
CID 11555010
N-[(2S)-2-(diethylamino)-2-phenylethyl]imidazole-1-carboxamide
CID 39871151
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697
diethylazanium;(2S,3R)-3-hydroxy-2-(tritylamino)butanoate
CID 71741751

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one?
The IUPAC name of (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one (CID 93010917) is (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one.
What is the SMILES notation for (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one?
The canonical SMILES for (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one is CC[C@H](C)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)n1ccnc1.
What is the InChIKey of (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one?
The InChIKey is XGBOXQUTPFMYLI-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H29N3O/c1-3-22(2)26(27(32)31-20-19-29-21-31)30-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-22,26,30H,3H2,1-2H3/t22-,26+/m0/s1.
What are the key properties of (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one?
(2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one has a molecular weight of 423.56 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-imidazol-1-yl-3-methyl-2-(tritylamino)pentan-1-one is sourced from PubChem (CID 93010917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).