bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate

C24H24N6O4 — CID 134207850

IUPACbis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate
SMILESC[C@](N)(OC(=O)C(=O)O[C@](C)(N)c1ncc(-c2ccccc2)[nH]1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H24N6O4/c1-23(25,21-27-13-17(29-21)15-9-5-3-6-10-15)33-19(31)20(32)34-24(2,26)22-28-14-18(30-22)16-11-7-4-8-12-16/h3-14H,25-26H2,1-2H3,(H,27,29)(H,28,30)/t23-,24-/m0/s1
InChIKeyPQFMEXWFMYKMJF-ZEQRLZLVSA-N
MW460.49 g/mol
LogP2.52
Rot. Bonds6

About bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate

bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate (PubChem CID 134207850) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate.

Molecular Properties

Compound Namebis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate
PubChem CID134207850
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Namebis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate
SMILESC[C@](N)(OC(=O)C(=O)O[C@](C)(N)c1ncc(-c2ccccc2)[nH]1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C24H24N6O4/c1-23(25,21-27-13-17(29-21)15-9-5-3-6-10-15)33-19(31)20(32)34-24(2,26)22-28-14-18(30-22)16-11-7-4-8-12-16/h3-14H,25-26H2,1-2H3,(H,27,29)(H,28,30)/t23-,24-/m0/s1
InChIKeyPQFMEXWFMYKMJF-ZEQRLZLVSA-N
XLogP2.52
TPSA162.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-tert-butyl-1H-imidazol-5-yl)benzamide
CID 59836529
2-methyl-2-(5-pyridin-4-yl-1H-imidazol-2-yl)propanoic acid
CID 116878722
(2R)-2-amino-2-[5-[4-(2,2-diphenylethoxy)phenyl]-1H-imidazol-2-yl]propan-1-ol
CID 69277399
tert-butyl N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930
5-(4-tert-butylphenyl)-2-phenyl-1H-imidazole
CID 174633660
methyl N-(5-phenyl-1H-imidazol-2-yl)carbamate
CID 141231545
N-tert-butyl-2-oxo-6-phenyl-1H-pyrazine-3-carboxamide
CID 59304247
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1H-imidazole
CID 141144375
1-phenyl-2-(5-phenyl-1H-imidazol-2-yl)heptan-2-amine
CID 154277388
2,5-diphenyl-1H-imidazole;2-methylbenzene-1,3-dicarboxylic acid
CID 174426614
2-[5-(4-tert-butylphenyl)-1H-imidazol-2-yl]propan-2-ol
CID 116881349
2-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propan-2-amine
CID 65457057

Frequently Asked Questions

What is the IUPAC name of bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate?
The IUPAC name of bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate (CID 134207850) is bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate.
What is the SMILES notation for bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate?
The canonical SMILES for bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate is C[C@](N)(OC(=O)C(=O)O[C@](C)(N)c1ncc(-c2ccccc2)[nH]1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate?
The InChIKey is PQFMEXWFMYKMJF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-23(25,21-27-13-17(29-21)15-9-5-3-6-10-15)33-19(31)20(32)34-24(2,26)22-28-14-18(30-22)16-11-7-4-8-12-16/h3-14H,25-26H2,1-2H3,(H,27,29)(H,28,30)/t23-,24-/m0/s1.
What are the key properties of bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate?
bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate has a molecular weight of 460.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S)-1-amino-1-(5-phenyl-1H-imidazol-2-yl)ethyl] oxalate is sourced from PubChem (CID 134207850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).