(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate

C43H48N2O5 — CID 139818791

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate
SMILESCOc1ccc(C(=O)C2C(C(=O)OC3CC(C)CCC3C(C)C)N(C(C)c3ccccc3)C(=O)N2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H48N2O5/c1-28(2)36-26-21-29(3)27-37(36)50-42(47)40-39(41(46)34-22-24-35(49-5)25-23-34)45(43(48)44(40)30(4)31-15-9-6-10-16-31)38(32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,22-25,28-30,36-40H,21,26-27H2,1-5H3
InChIKeyBJFKULVVWWWWIV-UHFFFAOYSA-N
MW672.87 g/mol
LogP8.91
Rot. Bonds11

About (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate (PubChem CID 139818791) has the molecular formula C43H48N2O5 and a molecular weight of 672.87 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate
PubChem CID139818791
Molecular FormulaC43H48N2O5
Molecular Weight672.87 g/mol
Exact Mass672.36
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate
SMILESCOc1ccc(C(=O)C2C(C(=O)OC3CC(C)CCC3C(C)C)N(C(C)c3ccccc3)C(=O)N2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H48N2O5/c1-28(2)36-26-21-29(3)27-37(36)50-42(47)40-39(41(46)34-22-24-35(49-5)25-23-34)45(43(48)44(40)30(4)31-15-9-6-10-16-31)38(32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,22-25,28-30,36-40H,21,26-27H2,1-5H3
InChIKeyBJFKULVVWWWWIV-UHFFFAOYSA-N
XLogP8.91
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate (CID 139818791) is (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate is COc1ccc(C(=O)C2C(C(=O)OC3CC(C)CCC3C(C)C)N(C(C)c3ccccc3)C(=O)N2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate?
The InChIKey is BJFKULVVWWWWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O5/c1-28(2)36-26-21-29(3)27-37(36)50-42(47)40-39(41(46)34-22-24-35(49-5)25-23-34)45(43(48)44(40)30(4)31-15-9-6-10-16-31)38(32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,22-25,28-30,36-40H,21,26-27H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate has a molecular weight of 672.87 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-(4-methoxybenzoyl)-2-oxo-3-(1-phenylethyl)imidazolidine-4-carboxylate is sourced from PubChem (CID 139818791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).