1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide

C50H50N2O4 — CID 66923542

About 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide

1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide (PubChem CID 66923542) has the molecular formula C50H50N2O4 and a molecular weight of 742.96 g/mol. Its IUPAC name is 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide
• PubChem CID: 66923542
• Molecular Formula: C50H50N2O4
• Molecular Weight: 742.96 g/mol
• Exact Mass: 742.38
• IUPAC Name: 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide
• SMILES: Cc1ccc(C(O)(c2ccc(C)cc2)[C@@H](c2ccccc2)N(C(=O)C2(C(N)=O)CCC2)[C@H](c2ccccc2)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C50H50N2O4/c1-34-16-24-40(25-17-34)49(55,41-26-18-35(2)19-27-41)44(38-12-7-5-8-13-38)52(47(54)48(46(51)53)32-11-33-48)45(39-14-9-6-10-15-39)50(56,42-28-20-36(3)21-29-42)43-30-22-37(4)23-31-43/h5-10,12-31,44-45,55-56H,11,32-33H2,1-4H3,(H2,51,53)/t44-,45-/m1/s1
• InChIKey: STQVNCKVWBRKBC-GSFSDPDBSA-N
• XLogP: 9.06
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.96
LogP ≤ 5	9.06
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[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide (CID 66923542) is 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide.

What is the SMILES notation for 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide?

The canonical SMILES for 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide is Cc1ccc(C(O)(c2ccc(C)cc2)[C@@H](c2ccccc2)N(C(=O)C2(C(N)=O)CCC2)[C@H](c2ccccc2)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide?

The InChIKey is STQVNCKVWBRKBC-GSFSDPDBSA-N. The full InChI is InChI=1S/C50H50N2O4/c1-34-16-24-40(25-17-34)49(55,41-26-18-35(2)19-27-41)44(38-12-7-5-8-13-38)52(47(54)48(46(51)53)32-11-33-48)45(39-14-9-6-10-15-39)50(56,42-28-20-36(3)21-29-42)43-30-22-37(4)23-31-43/h5-10,12-31,44-45,55-56H,11,32-33H2,1-4H3,(H2,51,53)/t44-,45-/m1/s1.

What are the key properties of 1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide?

1-N',1-N'-bis[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 742.96 g/mol, XLogP of 9.06, 12 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[(1R)-2-hydroxy-2,2-bis(4-methylphenyl)-1-phenylethyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 66923542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).