1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide

C46H58N2O4 — CID 66923845

About 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide

1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide (PubChem CID 66923845) has the molecular formula C46H58N2O4 and a molecular weight of 702.98 g/mol. Its IUPAC name is 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide
• PubChem CID: 66923845
• Molecular Formula: C46H58N2O4
• Molecular Weight: 702.98 g/mol
• Exact Mass: 702.44
• IUPAC Name: 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide
• SMILES: CC(C)C[C@@H](N(C(=O)C1(C(N)=O)CCC1)[C@H](CC(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C46H58N2O4/c1-34(2)28-40(45(51,30-36-18-9-5-10-19-36)31-37-20-11-6-12-21-37)48(43(50)44(42(47)49)26-17-27-44)41(29-35(3)4)46(52,32-38-22-13-7-14-23-38)33-39-24-15-8-16-25-39/h5-16,18-25,34-35,40-41,51-52H,17,26-33H2,1-4H3,(H2,47,49)/t40-,41-/m1/s1
• InChIKey: OIWUUXQWHYEROH-GYOJGHLZSA-N
• XLogP: 7.73
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.98
LogP ≤ 5	7.73
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[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide (CID 66923845) is 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide.

What is the SMILES notation for 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide?

The canonical SMILES for 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide is CC(C)C[C@@H](N(C(=O)C1(C(N)=O)CCC1)[C@H](CC(C)C)C(O)(Cc1ccccc1)Cc1ccccc1)C(O)(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide?

The InChIKey is OIWUUXQWHYEROH-GYOJGHLZSA-N. The full InChI is InChI=1S/C46H58N2O4/c1-34(2)28-40(45(51,30-36-18-9-5-10-19-36)31-37-20-11-6-12-21-37)48(43(50)44(42(47)49)26-17-27-44)41(29-35(3)4)46(52,32-38-22-13-7-14-23-38)33-39-24-15-8-16-25-39/h5-16,18-25,34-35,40-41,51-52H,17,26-33H2,1-4H3,(H2,47,49)/t40-,41-/m1/s1.

What are the key properties of 1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide?

1-N',1-N'-bis[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide has a molecular weight of 702.98 g/mol, XLogP of 7.73, 18 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[(3R)-2-benzyl-2-hydroxy-5-methyl-1-phenylhexan-3-yl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 66923845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).