methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate

C27H27N3O6S — CID 166512018

IUPACmethyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nc(C(CCOS(C)(=O)=O)c2ccccc2)n1N
InChIInChI=1S/C27H27N3O6S/c1-34-27(31)25-24(20-13-15-22(16-14-20)36-21-11-7-4-8-12-21)29-26(30(25)28)23(17-18-35-37(2,32)33)19-9-5-3-6-10-19/h3-16,23H,17-18,28H2,1-2H3
InChIKeyYSFVIVREVNNJTL-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.34
Rot. Bonds10

About methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate

methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate (PubChem CID 166512018) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate
PubChem CID166512018
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Namemethyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nc(C(CCOS(C)(=O)=O)c2ccccc2)n1N
InChIInChI=1S/C27H27N3O6S/c1-34-27(31)25-24(20-13-15-22(16-14-20)36-21-11-7-4-8-12-21)29-26(30(25)28)23(17-18-35-37(2,32)33)19-9-5-3-6-10-19/h3-16,23H,17-18,28H2,1-2H3
InChIKeyYSFVIVREVNNJTL-UHFFFAOYSA-N
XLogP4.34
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate?
The IUPAC name of methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate (CID 166512018) is methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate is COC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nc(C(CCOS(C)(=O)=O)c2ccccc2)n1N.
What is the InChIKey of methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate?
The InChIKey is YSFVIVREVNNJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-34-27(31)25-24(20-13-15-22(16-14-20)36-21-11-7-4-8-12-21)29-26(30(25)28)23(17-18-35-37(2,32)33)19-9-5-3-6-10-19/h3-16,23H,17-18,28H2,1-2H3.
What are the key properties of methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate?
methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 166512018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).