methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate

C25H30N2O5 — CID 73333981

IUPACmethyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)[C@H]1[C@H](CO)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-32-23(30)15-9-8-14-22(29)24-21(18-28)26(16-19-10-4-2-5-11-19)25(31)27(24)17-20-12-6-3-7-13-20/h2-7,10-13,21,24,28H,8-9,14-18H2,1H3/t21-,24+/m0/s1
InChIKeyNKLRLVJBJAFYAK-XUZZJYLKSA-N
MW438.52 g/mol
LogP3.16
Rot. Bonds11

About methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate

methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate (PubChem CID 73333981) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate
PubChem CID73333981
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)[C@H]1[C@H](CO)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-32-23(30)15-9-8-14-22(29)24-21(18-28)26(16-19-10-4-2-5-11-19)25(31)27(24)17-20-12-6-3-7-13-20/h2-7,10-13,21,24,28H,8-9,14-18H2,1H3/t21-,24+/m0/s1
InChIKeyNKLRLVJBJAFYAK-XUZZJYLKSA-N
XLogP3.16
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate with MolForge

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Related Compounds

1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456344
1-Benzyl-3-[2-(1-carboxy-nonylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456375
1-Benzyl-3-[2-(1-carboxy-2-phenyl-ethylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456389
1-Benzyl-3-[2-(1-carboxy-nonylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456394
1-Benzyl-3-[2-(1-carboxy-3-phenyl-propylamino)-butyryl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456404
1-Benzyl-3-[2-(1-ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456371
1-Benzyl-3-[2-(1-ethoxycarbonyl-nonylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13477728
cis-1,3-Dibenzyl-2-imidazolidone-4,5-dicarboxylic acid
CID 9841512
(4S)-1-benzyl-3-[(2R)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2-oxoimidazolidine-4-carboxylic acid
CID 13456346
2-Oxo-1,3-bis(phenylmethyl)-4,5-imidazolidinedicarboxylic acid
CID 101078
US11453690, Example C62
CID 139526612
US11453690, Example C82
CID 155796453

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate (CID 73333981) is methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate is COC(=O)CCCCC(=O)[C@H]1[C@H](CO)N(Cc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
The InChIKey is NKLRLVJBJAFYAK-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-32-23(30)15-9-8-14-22(29)24-21(18-28)26(16-19-10-4-2-5-11-19)25(31)27(24)17-20-12-6-3-7-13-20/h2-7,10-13,21,24,28H,8-9,14-18H2,1H3/t21-,24+/m0/s1.
What are the key properties of methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate?
methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate has a molecular weight of 438.52 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5R)-1,3-dibenzyl-5-(hydroxymethyl)-2-oxoimidazolidin-4-yl]-6-oxohexanoate is sourced from PubChem (CID 73333981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).