propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate

C39H36N2O4 — CID 139818785

IUPACpropan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate
SMILESCC(C)OC(=O)C1C(C(=O)c2ccccc2)N(C(c2ccccc2)c2ccccc2)C(=O)N1CCc1cccc2ccccc12
InChIInChI=1S/C39H36N2O4/c1-27(2)45-38(43)36-35(37(42)32-20-10-5-11-21-32)41(34(30-16-6-3-7-17-30)31-18-8-4-9-19-31)39(44)40(36)26-25-29-23-14-22-28-15-12-13-24-33(28)29/h3-24,27,34-36H,25-26H2,1-2H3
InChIKeySKLKQYGSXKKMCD-UHFFFAOYSA-N
MW596.73 g/mol
LogP7.48
Rot. Bonds10

About propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate

propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate (PubChem CID 139818785) has the molecular formula C39H36N2O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate
PubChem CID139818785
Molecular FormulaC39H36N2O4
Molecular Weight596.73 g/mol
Exact Mass596.27
IUPAC Namepropan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate
SMILESCC(C)OC(=O)C1C(C(=O)c2ccccc2)N(C(c2ccccc2)c2ccccc2)C(=O)N1CCc1cccc2ccccc12
InChIInChI=1S/C39H36N2O4/c1-27(2)45-38(43)36-35(37(42)32-20-10-5-11-21-32)41(34(30-16-6-3-7-17-30)31-18-8-4-9-19-31)39(44)40(36)26-25-29-23-14-22-28-15-12-13-24-33(28)29/h3-24,27,34-36H,25-26H2,1-2H3
InChIKeySKLKQYGSXKKMCD-UHFFFAOYSA-N
XLogP7.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate?
The IUPAC name of propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate (CID 139818785) is propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate?
The canonical SMILES for propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate is CC(C)OC(=O)C1C(C(=O)c2ccccc2)N(C(c2ccccc2)c2ccccc2)C(=O)N1CCc1cccc2ccccc12.
What is the InChIKey of propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate?
The InChIKey is SKLKQYGSXKKMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O4/c1-27(2)45-38(43)36-35(37(42)32-20-10-5-11-21-32)41(34(30-16-6-3-7-17-30)31-18-8-4-9-19-31)39(44)40(36)26-25-29-23-14-22-28-15-12-13-24-33(28)29/h3-24,27,34-36H,25-26H2,1-2H3.
What are the key properties of propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate?
propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate has a molecular weight of 596.73 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-benzhydryl-5-benzoyl-3-(2-naphthalen-1-ylethyl)-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 139818785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).