1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide

C35H52N2O4 — CID 66923856

About 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide

1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 66923856) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 66923856
• Molecular Formula: C35H52N2O4
• Molecular Weight: 564.81 g/mol
• Exact Mass: 564.39
• IUPAC Name: 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide
• SMILES: CCCC(O)(CCC)[C@@H](Cc1ccccc1)N(C(=O)C1(C(N)=O)CC1)[C@H](Cc1ccccc1)C(O)(CCC)CCC
• InChI: InChI=1S/C35H52N2O4/c1-5-19-34(40,20-6-2)29(25-27-15-11-9-12-16-27)37(32(39)33(23-24-33)31(36)38)30(26-28-17-13-10-14-18-28)35(41,21-7-3)22-8-4/h9-18,29-30,40-41H,5-8,19-26H2,1-4H3,(H2,36,38)/t29-,30-/m1/s1
• InChIKey: CQMZBKCDDGPWQV-LOYHVIPDSA-N
• XLogP: 5.97
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.81
LogP ≤ 5	5.97
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)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide (CID 66923856) is 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide is CCCC(O)(CCC)[C@@H](Cc1ccccc1)N(C(=O)C1(C(N)=O)CC1)[C@H](Cc1ccccc1)C(O)(CCC)CCC.

What is the InChIKey of 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide?

The InChIKey is CQMZBKCDDGPWQV-LOYHVIPDSA-N. The full InChI is InChI=1S/C35H52N2O4/c1-5-19-34(40,20-6-2)29(25-27-15-11-9-12-16-27)37(32(39)33(23-24-33)31(36)38)30(26-28-17-13-10-14-18-28)35(41,21-7-3)22-8-4/h9-18,29-30,40-41H,5-8,19-26H2,1-4H3,(H2,36,38)/t29-,30-/m1/s1.

What are the key properties of 1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide?

1-N',1-N'-bis[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 564.81 g/mol, XLogP of 5.97, 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[(2R)-3-hydroxy-1-phenyl-3-propylhexan-2-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66923856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).