5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate

C37H44N2O5 — CID 139818722

IUPAC5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC2CC(C)CCC2C(C)C)N([C@@H](C)c2ccccc2)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44N2O5/c1-24(2)30-22-21-25(3)23-31(30)44-36(41)34-33(35(40)43-5)39(37(42)38(34)26(4)27-15-9-6-10-16-27)32(28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,24-26,30-34H,21-23H2,1-5H3/t25?,26-,30?,31?,33?,34?/m0/s1
InChIKeyLSLGLIUHYRHKAG-KQAYJOBVSA-N
MW596.77 g/mol
LogP7.19
Rot. Bonds9

About 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate

5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate (PubChem CID 139818722) has the molecular formula C37H44N2O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate
PubChem CID139818722
Molecular FormulaC37H44N2O5
Molecular Weight596.77 g/mol
Exact Mass596.33
IUPAC Name5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC2CC(C)CCC2C(C)C)N([C@@H](C)c2ccccc2)C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H44N2O5/c1-24(2)30-22-21-25(3)23-31(30)44-36(41)34-33(35(40)43-5)39(37(42)38(34)26(4)27-15-9-6-10-16-27)32(28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,24-26,30-34H,21-23H2,1-5H3/t25?,26-,30?,31?,33?,34?/m0/s1
InChIKeyLSLGLIUHYRHKAG-KQAYJOBVSA-N
XLogP7.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 57.19
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-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate?
The IUPAC name of 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate (CID 139818722) is 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate is COC(=O)C1C(C(=O)OC2CC(C)CCC2C(C)C)N([C@@H](C)c2ccccc2)C(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate?
The InChIKey is LSLGLIUHYRHKAG-KQAYJOBVSA-N. The full InChI is InChI=1S/C37H44N2O5/c1-24(2)30-22-21-25(3)23-31(30)44-36(41)34-33(35(40)43-5)39(37(42)38(34)26(4)27-15-9-6-10-16-27)32(28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,24-26,30-34H,21-23H2,1-5H3/t25?,26-,30?,31?,33?,34?/m0/s1.
What are the key properties of 5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate?
5-O-methyl 4-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate has a molecular weight of 596.77 g/mol, XLogP of 7.19, 9 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-benzhydryl-2-oxo-3-[(1S)-1-phenylethyl]imidazolidine-4,5-dicarboxylate is sourced from PubChem (CID 139818722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).