1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide

C48H62N2O8 — CID 66923991

About 1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide

1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide (PubChem CID 66923991) has the molecular formula C48H62N2O8 and a molecular weight of 795.03 g/mol. Its IUPAC name is 1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide
• PubChem CID: 66923991
• Molecular Formula: C48H62N2O8
• Molecular Weight: 795.03 g/mol
• Exact Mass: 794.45
• IUPAC Name: 1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide
• SMILES: COc1ccccc1C(O)(c1ccccc1OC)[C@H](NC(=O)C1(C(=O)N[C@H](C(C)(C)C)C(O)(c2ccccc2OC)c2ccccc2OC)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C48H62N2O8/c1-44(2,3)40(47(53,32-22-12-16-26-36(32)55-7)33-23-13-17-27-37(33)56-8)49-42(51)46(30-20-11-21-31-46)43(52)50-41(45(4,5)6)48(54,34-24-14-18-28-38(34)57-9)35-25-15-19-29-39(35)58-10/h12-19,22-29,40-41,53-54H,11,20-21,30-31H2,1-10H3,(H,49,51)(H,50,52)/t40-,41-/m1/s1
• InChIKey: MGOPLXIBVVYFEZ-GYOJGHLZSA-N
• XLogP: 7.91
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.03
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide?

The IUPAC name of 1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide (CID 66923991) is 1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide is COc1ccccc1C(O)(c1ccccc1OC)[C@H](NC(=O)C1(C(=O)N[C@H](C(C)(C)C)C(O)(c2ccccc2OC)c2ccccc2OC)CCCCC1)C(C)(C)C.

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

The InChIKey is MGOPLXIBVVYFEZ-GYOJGHLZSA-N. The full InChI is InChI=1S/C48H62N2O8/c1-44(2,3)40(47(53,32-22-12-16-26-36(32)55-7)33-23-13-17-27-37(33)56-8)49-42(51)46(30-20-11-21-31-46)43(52)50-41(45(4,5)6)48(54,34-24-14-18-28-38(34)57-9)35-25-15-19-29-39(35)58-10/h12-19,22-29,40-41,53-54H,11,20-21,30-31H2,1-10H3,(H,49,51)(H,50,52)/t40-,41-/m1/s1.

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

1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide has a molecular weight of 795.03 g/mol, XLogP of 7.91, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N'-bis[(2R)-1-hydroxy-1,1-bis(2-methoxyphenyl)-3,3-dimethylbutan-2-yl]cyclohexane-1,1-dicarboxamide is sourced from PubChem (CID 66923991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).