1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide

C52H54N2O4 — CID 66923415

About 1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide

1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide (PubChem CID 66923415) has the molecular formula C52H54N2O4 and a molecular weight of 771.01 g/mol. Its IUPAC name is 1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide
• PubChem CID: 66923415
• Molecular Formula: C52H54N2O4
• Molecular Weight: 771.01 g/mol
• Exact Mass: 770.41
• IUPAC Name: 1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide
• SMILES: O=C(N[C@H](Cc1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1)C1(C(=O)N[C@H](Cc2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)CCC1
• InChI: InChI=1S/C52H54N2O4/c55-48(53-46(34-40-20-7-1-8-21-40)51(57,36-42-24-11-3-12-25-42)37-43-26-13-4-14-27-43)50(32-19-33-50)49(56)54-47(35-41-22-9-2-10-23-41)52(58,38-44-28-15-5-16-29-44)39-45-30-17-6-18-31-45/h1-18,20-31,46-47,57-58H,19,32-39H2,(H,53,55)(H,54,56)/t46-,47-/m1/s1
• InChIKey: GFQZVBPYVJKABR-NZCKGYRVSA-N
• XLogP: 8.04
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.01
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
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)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide?

The IUPAC name of 1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide (CID 66923415) is 1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide is O=C(N[C@H](Cc1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1)C1(C(=O)N[C@H](Cc2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)CCC1.

What is the InChIKey of 1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide?

The InChIKey is GFQZVBPYVJKABR-NZCKGYRVSA-N. The full InChI is InChI=1S/C52H54N2O4/c55-48(53-46(34-40-20-7-1-8-21-40)51(57,36-42-24-11-3-12-25-42)37-43-26-13-4-14-27-43)50(32-19-33-50)49(56)54-47(35-41-22-9-2-10-23-41)52(58,38-44-28-15-5-16-29-44)39-45-30-17-6-18-31-45/h1-18,20-31,46-47,57-58H,19,32-39H2,(H,53,55)(H,54,56)/t46-,47-/m1/s1.

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

1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide has a molecular weight of 771.01 g/mol, XLogP of 8.04, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N'-bis[(2R)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 66923415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).