6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid

C26H35N2O5P — CID 10074138

IUPAC6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
SMILESO=C1N(Cc2ccccc2)C[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCCCP(=O)(O)O
InChIInChI=1S/C26H35N2O5P/c29-25(19-22-11-5-3-6-12-22)16-15-24-21-27(20-23-13-7-4-8-14-23)26(30)28(24)17-9-1-2-10-18-34(31,32)33/h3-8,11-16,24-25,29H,1-2,9-10,17-21H2,(H2,31,32,33)/b16-15+/t24-,25?/m0/s1
InChIKeyMXQCTCRVPRWJMR-ZHFLYEGUSA-N
MW486.55 g/mol
LogP4.19
Rot. Bonds13

About 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid

6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid (PubChem CID 10074138) has the molecular formula C26H35N2O5P and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
PubChem CID10074138
Molecular FormulaC26H35N2O5P
Molecular Weight486.55 g/mol
Exact Mass486.23
IUPAC Name6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
SMILESO=C1N(Cc2ccccc2)C[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCCCP(=O)(O)O
InChIInChI=1S/C26H35N2O5P/c29-25(19-22-11-5-3-6-12-22)16-15-24-21-27(20-23-13-7-4-8-14-23)26(30)28(24)17-9-1-2-10-18-34(31,32)33/h3-8,11-16,24-25,29H,1-2,9-10,17-21H2,(H2,31,32,33)/b16-15+/t24-,25?/m0/s1
InChIKeyMXQCTCRVPRWJMR-ZHFLYEGUSA-N
XLogP4.19
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

6-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
CID 10006957
6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid
CID 10321336
6-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
CID 10365504
7-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]heptanoic acid
CID 11755156
6-[(5S)-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-3-methyl-2-oxoimidazolidin-1-yl]hexylphosphonic acid
CID 69630995
[4-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-1,1-difluorobutyl]sulfanylmethylphosphonic acid
CID 69631059
[4-[(5S)-3-benzyl-5-(3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]-1,1-difluorobutyl]sulfanylmethylphosphonic acid
CID 69631063
6-[(5S)-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]hexylphosphonic acid
CID 69631602
[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]-1,1-difluorobutyl]sulfanylmethylphosphonic acid
CID 69631693
[4-[(5S)-3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]-1,1-difluorobutyl]sulfanylmethylphosphonic acid
CID 69631696
4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid
CID 69631697
4-[(5S)-3-benzyl-5-(4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl)-2-oxoimidazolidin-1-yl]butylsulfanylmethylphosphonic acid
CID 69631701

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
The IUPAC name of 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid (CID 10074138) is 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid.
What is the SMILES notation for 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
The canonical SMILES for 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid is O=C1N(Cc2ccccc2)C[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCCCP(=O)(O)O.
What is the InChIKey of 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
The InChIKey is MXQCTCRVPRWJMR-ZHFLYEGUSA-N. The full InChI is InChI=1S/C26H35N2O5P/c29-25(19-22-11-5-3-6-12-22)16-15-24-21-27(20-23-13-7-4-8-14-23)26(30)28(24)17-9-1-2-10-18-34(31,32)33/h3-8,11-16,24-25,29H,1-2,9-10,17-21H2,(H2,31,32,33)/b16-15+/t24-,25?/m0/s1.
What are the key properties of 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid?
6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid has a molecular weight of 486.55 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid is sourced from PubChem (CID 10074138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).