1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide

C54H58N2O4 — CID 66923621

About 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide

1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide (PubChem CID 66923621) has the molecular formula C54H58N2O4 and a molecular weight of 799.07 g/mol. Its IUPAC name is 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide
• PubChem CID: 66923621
• Molecular Formula: C54H58N2O4
• Molecular Weight: 799.07 g/mol
• Exact Mass: 798.44
• IUPAC Name: 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide
• SMILES: Cc1ccc(C(O)(c2ccc(C)cc2)[C@@H](Cc2ccccc2)N(C(=O)C2(C(N)=O)CCCCC2)[C@H](Cc2ccccc2)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C54H58N2O4/c1-38-18-26-44(27-19-38)53(59,45-28-20-39(2)21-29-45)48(36-42-14-8-5-9-15-42)56(51(58)52(50(55)57)34-12-7-13-35-52)49(37-43-16-10-6-11-17-43)54(60,46-30-22-40(3)23-31-46)47-32-24-41(4)25-33-47/h5-6,8-11,14-33,48-49,59-60H,7,12-13,34-37H2,1-4H3,(H2,55,57)/t48-,49-/m1/s1
• InChIKey: PXURZUYLCWGSOV-YYACYCFASA-N
• XLogP: 9.58
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.07
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide (CID 66923621) is 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide.

What is the SMILES notation for 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide?

The canonical SMILES for 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide is Cc1ccc(C(O)(c2ccc(C)cc2)[C@@H](Cc2ccccc2)N(C(=O)C2(C(N)=O)CCCCC2)[C@H](Cc2ccccc2)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide?

The InChIKey is PXURZUYLCWGSOV-YYACYCFASA-N. The full InChI is InChI=1S/C54H58N2O4/c1-38-18-26-44(27-19-38)53(59,45-28-20-39(2)21-29-45)48(36-42-14-8-5-9-15-42)56(51(58)52(50(55)57)34-12-7-13-35-52)49(37-43-16-10-6-11-17-43)54(60,46-30-22-40(3)23-31-46)47-32-24-41(4)25-33-47/h5-6,8-11,14-33,48-49,59-60H,7,12-13,34-37H2,1-4H3,(H2,55,57)/t48-,49-/m1/s1.

What are the key properties of 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide?

1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide has a molecular weight of 799.07 g/mol, XLogP of 9.58, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methylphenyl)-3-phenylpropan-2-yl]cyclohexane-1,1-dicarboxamide is sourced from PubChem (CID 66923621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).