5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate

C42H46N2O5 — CID 139818704

IUPAC5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC2CC(C)CCC2C(C)C)N(C(c2ccccc2)c2ccccc2)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46N2O5/c1-28(2)34-26-25-29(3)27-35(34)49-41(46)39-38(40(45)48-4)43(36(30-17-9-5-10-18-30)31-19-11-6-12-20-31)42(47)44(39)37(32-21-13-7-14-22-32)33-23-15-8-16-24-33/h5-24,28-29,34-39H,25-27H2,1-4H3
InChIKeyVXQNSATXVMDMMU-UHFFFAOYSA-N
MW658.84 g/mol
LogP8.22
Rot. Bonds10

About 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate

5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate (PubChem CID 139818704) has the molecular formula C42H46N2O5 and a molecular weight of 658.84 g/mol. Its IUPAC name is 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate
PubChem CID139818704
Molecular FormulaC42H46N2O5
Molecular Weight658.84 g/mol
Exact Mass658.34
IUPAC Name5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC2CC(C)CCC2C(C)C)N(C(c2ccccc2)c2ccccc2)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46N2O5/c1-28(2)34-26-25-29(3)27-35(34)49-41(46)39-38(40(45)48-4)43(36(30-17-9-5-10-18-30)31-19-11-6-12-20-31)42(47)44(39)37(32-21-13-7-14-22-32)33-23-15-8-16-24-33/h5-24,28-29,34-39H,25-27H2,1-4H3
InChIKeyVXQNSATXVMDMMU-UHFFFAOYSA-N
XLogP8.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate?
The IUPAC name of 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate (CID 139818704) is 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate is COC(=O)C1C(C(=O)OC2CC(C)CCC2C(C)C)N(C(c2ccccc2)c2ccccc2)C(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate?
The InChIKey is VXQNSATXVMDMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O5/c1-28(2)34-26-25-29(3)27-35(34)49-41(46)39-38(40(45)48-4)43(36(30-17-9-5-10-18-30)31-19-11-6-12-20-31)42(47)44(39)37(32-21-13-7-14-22-32)33-23-15-8-16-24-33/h5-24,28-29,34-39H,25-27H2,1-4H3.
What are the key properties of 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate?
5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate has a molecular weight of 658.84 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1,3-dibenzhydryl-2-oxoimidazolidine-4,5-dicarboxylate is sourced from PubChem (CID 139818704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).