dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate

C27H34N2O5 — CID 18595937

IUPACdibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H](C(=O)OCCCC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H34N2O5/c1-3-5-17-33-25(30)23-24(26(31)34-18-6-4-2)29(20-22-15-11-8-12-16-22)27(32)28(23)19-21-13-9-7-10-14-21/h7-16,23-24H,3-6,17-20H2,1-2H3/t23-,24+
InChIKeyULDAEPCYQFDSRV-PSWAGMNNSA-N
MW466.58 g/mol
LogP4.55
Rot. Bonds12

About dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate

dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate (PubChem CID 18595937) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate
PubChem CID18595937
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Namedibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@H](C(=O)OCCCC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H34N2O5/c1-3-5-17-33-25(30)23-24(26(31)34-18-6-4-2)29(20-22-15-11-8-12-16-22)27(32)28(23)19-21-13-9-7-10-14-21/h7-16,23-24H,3-6,17-20H2,1-2H3/t23-,24+
InChIKeyULDAEPCYQFDSRV-PSWAGMNNSA-N
XLogP4.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate?
The IUPAC name of dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate (CID 18595937) is dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate.
What is the SMILES notation for dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate?
The canonical SMILES for dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate is CCCCOC(=O)[C@@H]1[C@H](C(=O)OCCCC)N(Cc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate?
The InChIKey is ULDAEPCYQFDSRV-PSWAGMNNSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-3-5-17-33-25(30)23-24(26(31)34-18-6-4-2)29(20-22-15-11-8-12-16-22)27(32)28(23)19-21-13-9-7-10-14-21/h7-16,23-24H,3-6,17-20H2,1-2H3/t23-,24+.
What are the key properties of dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate?
dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate has a molecular weight of 466.58 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (4R,5S)-1,3-dibenzyl-2-oxoimidazolidine-4,5-dicarboxylate is sourced from PubChem (CID 18595937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).