(5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one

C25H35N3O2 — CID 173383239

IUPAC(5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one
SMILESCC(C)C1N[C@@H]([C@H](O)C(Cc2ccccc2)C(C)(C)C)C(=O)N1Cc1ccccn1
InChIInChI=1S/C25H35N3O2/c1-17(2)23-27-21(24(30)28(23)16-19-13-9-10-14-26-19)22(29)20(25(3,4)5)15-18-11-7-6-8-12-18/h6-14,17,20-23,27,29H,15-16H2,1-5H3/t20?,21-,22+,23?/m0/s1
InChIKeyXTXTYZLUQQOVKX-YGZJECHCSA-N
MW409.57 g/mol
LogP3.63
Rot. Bonds7

About (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one

(5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one (PubChem CID 173383239) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one
PubChem CID173383239
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name(5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one
SMILESCC(C)C1N[C@@H]([C@H](O)C(Cc2ccccc2)C(C)(C)C)C(=O)N1Cc1ccccn1
InChIInChI=1S/C25H35N3O2/c1-17(2)23-27-21(24(30)28(23)16-19-13-9-10-14-26-19)22(29)20(25(3,4)5)15-18-11-7-6-8-12-18/h6-14,17,20-23,27,29H,15-16H2,1-5H3/t20?,21-,22+,23?/m0/s1
InChIKeyXTXTYZLUQQOVKX-YGZJECHCSA-N
XLogP3.63
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
CID 67333645
tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
CID 91217634
3-benzyl-5-(2-benzyl-1-hydroxy-3,3-dimethylbutyl)-2,2-dimethylimidazolidin-4-one
CID 173383227
tert-butyl N-[(1R,2S)-1-hydroxy-1-[5-oxo-1-(2-phenylethyl)-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
CID 16730782
tert-butyl N-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamate
CID 57463016
(5S)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-propan-2-yl-3-(2-propan-2-yloxyethyl)imidazolidin-4-one
CID 57463046
3,3-dimethyl-1-pyridin-2-ylbutan-2-ol
CID 62393585
(2R,3S)-1-phenyl-3-(pyridin-2-ylmethylamino)butan-2-ol
CID 97238015
tert-butyl-[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-1-pentan-2-yl-2-propan-2-ylimidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
CID 140535858
(3S)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 165424137
(3R)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 164687936
3-ethyl-6-methyl-1-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 64901440

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one?
The IUPAC name of (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one (CID 173383239) is (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one.
What is the SMILES notation for (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one?
The canonical SMILES for (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one is CC(C)C1N[C@@H]([C@H](O)C(Cc2ccccc2)C(C)(C)C)C(=O)N1Cc1ccccn1.
What is the InChIKey of (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one?
The InChIKey is XTXTYZLUQQOVKX-YGZJECHCSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-17(2)23-27-21(24(30)28(23)16-19-13-9-10-14-26-19)22(29)20(25(3,4)5)15-18-11-7-6-8-12-18/h6-14,17,20-23,27,29H,15-16H2,1-5H3/t20?,21-,22+,23?/m0/s1.
What are the key properties of (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one?
(5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one has a molecular weight of 409.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-2-benzyl-1-hydroxy-3,3-dimethylbutyl]-2-propan-2-yl-3-(pyridin-2-ylmethyl)imidazolidin-4-one is sourced from PubChem (CID 173383239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).