1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide

C45H56N2O4 — CID 77217710

About 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide

1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide (PubChem CID 77217710) has the molecular formula C45H56N2O4 and a molecular weight of 688.95 g/mol. Its IUPAC name is 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide
• PubChem CID: 77217710
• Molecular Formula: C45H56N2O4
• Molecular Weight: 688.95 g/mol
• Exact Mass: 688.42
• IUPAC Name: 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide
• SMILES: CC(C)C(N(C(=O)C1(C(N)=O)CCCC1)C(C(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C45H56N2O4/c1-33(2)39(44(50,29-35-19-9-5-10-20-35)30-36-21-11-6-12-22-36)47(42(49)43(41(46)48)27-17-18-28-43)40(34(3)4)45(51,31-37-23-13-7-14-24-37)32-38-25-15-8-16-26-38/h5-16,19-26,33-34,39-40,50-51H,17-18,27-32H2,1-4H3,(H2,46,48)
• InChIKey: GMBZCNAXNMXCLT-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	7.34
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(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide (CID 77217710) is 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide.

What is the SMILES notation for 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide?

The canonical SMILES for 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide is CC(C)C(N(C(=O)C1(C(N)=O)CCCC1)C(C(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide?

The InChIKey is GMBZCNAXNMXCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N2O4/c1-33(2)39(44(50,29-35-19-9-5-10-20-35)30-36-21-11-6-12-22-36)47(42(49)43(41(46)48)27-17-18-28-43)40(34(3)4)45(51,31-37-23-13-7-14-24-37)32-38-25-15-8-16-26-38/h5-16,19-26,33-34,39-40,50-51H,17-18,27-32H2,1-4H3,(H2,46,48).

What are the key properties of 1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide?

1-N',1-N'-bis(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide has a molecular weight of 688.95 g/mol, XLogP of 7.34, 16 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(2-benzyl-2-hydroxy-4-methyl-1-phenylpentan-3-yl)cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 77217710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).