tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate

C31H34Cl2N2O4 — CID 91476781

IUPACtert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]([C@@H](O)CCc2ccccc2)N(CCc2ccccc2)[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C31H34Cl2N2O4/c1-31(2,3)39-30(38)35-28(26-23(32)15-10-16-24(26)33)34(20-19-22-13-8-5-9-14-22)27(29(35)37)25(36)18-17-21-11-6-4-7-12-21/h4-16,25,27-28,36H,17-20H2,1-3H3/t25-,27-,28+/m0/s1
InChIKeyZFRJJDDWRDCAIH-RZDMPUFOSA-N
MW569.53 g/mol
LogP6.68
Rot. Bonds8

About tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate

tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate (PubChem CID 91476781) has the molecular formula C31H34Cl2N2O4 and a molecular weight of 569.53 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate
PubChem CID91476781
Molecular FormulaC31H34Cl2N2O4
Molecular Weight569.53 g/mol
Exact Mass568.19
IUPAC Nametert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]([C@@H](O)CCc2ccccc2)N(CCc2ccccc2)[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C31H34Cl2N2O4/c1-31(2,3)39-30(38)35-28(26-23(32)15-10-16-24(26)33)34(20-19-22-13-8-5-9-14-22)27(29(35)37)25(36)18-17-21-11-6-4-7-12-21/h4-16,25,27-28,36H,17-20H2,1-3H3/t25-,27-,28+/m0/s1
InChIKeyZFRJJDDWRDCAIH-RZDMPUFOSA-N
XLogP6.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate (CID 91476781) is tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]([C@@H](O)CCc2ccccc2)N(CCc2ccccc2)[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate?
The InChIKey is ZFRJJDDWRDCAIH-RZDMPUFOSA-N. The full InChI is InChI=1S/C31H34Cl2N2O4/c1-31(2,3)39-30(38)35-28(26-23(32)15-10-16-24(26)33)34(20-19-22-13-8-5-9-14-22)27(29(35)37)25(36)18-17-21-11-6-4-7-12-21/h4-16,25,27-28,36H,17-20H2,1-3H3/t25-,27-,28+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate?
tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate has a molecular weight of 569.53 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-(2,6-dichlorophenyl)-4-[(1S)-1-hydroxy-3-phenylpropyl]-5-oxo-3-(2-phenylethyl)imidazolidine-1-carboxylate is sourced from PubChem (CID 91476781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).