1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide

C47H60N2O4 — CID 66923743

About 1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide

1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide (PubChem CID 66923743) has the molecular formula C47H60N2O4 and a molecular weight of 717.01 g/mol. Its IUPAC name is 1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide
• PubChem CID: 66923743
• Molecular Formula: C47H60N2O4
• Molecular Weight: 717.01 g/mol
• Exact Mass: 716.46
• IUPAC Name: 1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide
• SMILES: Cc1ccc(C(O)(c2ccc(C)cc2)[C@@H](CC(C)C)N(C(=O)C2(C(N)=O)CCCC2)[C@H](CC(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C47H60N2O4/c1-31(2)29-41(46(52,37-19-11-33(5)12-20-37)38-21-13-34(6)14-22-38)49(44(51)45(43(48)50)27-9-10-28-45)42(30-32(3)4)47(53,39-23-15-35(7)16-24-39)40-25-17-36(8)18-26-40/h11-26,31-32,41-42,52-53H,9-10,27-30H2,1-8H3,(H2,48,50)/t41-,42-/m1/s1
• InChIKey: KJJLYSWFNFGMMV-NCRNUEESSA-N
• XLogP: 8.80
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.01
LogP ≤ 5	8.80
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-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide (CID 66923743) is 1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide is Cc1ccc(C(O)(c2ccc(C)cc2)[C@@H](CC(C)C)N(C(=O)C2(C(N)=O)CCCC2)[C@H](CC(C)C)C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide?

The InChIKey is KJJLYSWFNFGMMV-NCRNUEESSA-N. The full InChI is InChI=1S/C47H60N2O4/c1-31(2)29-41(46(52,37-19-11-33(5)12-20-37)38-21-13-34(6)14-22-38)49(44(51)45(43(48)50)27-9-10-28-45)42(30-32(3)4)47(53,39-23-15-35(7)16-24-39)40-25-17-36(8)18-26-40/h11-26,31-32,41-42,52-53H,9-10,27-30H2,1-8H3,(H2,48,50)/t41-,42-/m1/s1.

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

1-N',1-N'-bis[(2R)-1-hydroxy-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide has a molecular weight of 717.01 g/mol, XLogP of 8.80, 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-4-methyl-1,1-bis(4-methylphenyl)pentan-2-yl]cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 66923743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).