1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide

C49H48N2O4 — CID 66923549

About 1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide

1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide (PubChem CID 66923549) has the molecular formula C49H48N2O4 and a molecular weight of 728.93 g/mol. Its IUPAC name is 1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 66923549
• Molecular Formula: C49H48N2O4
• Molecular Weight: 728.93 g/mol
• Exact Mass: 728.36
• IUPAC Name: 1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide
• SMILES: NC(=O)C1(C(=O)N([C@H](c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)[C@H](c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)CC1
• InChI: InChI=1S/C49H48N2O4/c50-45(52)47(31-32-47)46(53)51(43(41-27-15-5-16-28-41)48(54,33-37-19-7-1-8-20-37)34-38-21-9-2-10-22-38)44(42-29-17-6-18-30-42)49(55,35-39-23-11-3-12-24-39)36-40-25-13-4-14-26-40/h1-30,43-44,54-55H,31-36H2,(H2,50,52)/t43-,44-/m1/s1
• InChIKey: NXDYVBSWZIWHLN-NDOUMJCMSA-N
• XLogP: 8.00
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.93
LogP ≤ 5	8.00
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[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide (CID 66923549) is 1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N([C@H](c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)[C@H](c2ccccc2)C(O)(Cc2ccccc2)Cc2ccccc2)CC1.

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

The InChIKey is NXDYVBSWZIWHLN-NDOUMJCMSA-N. The full InChI is InChI=1S/C49H48N2O4/c50-45(52)47(31-32-47)46(53)51(43(41-27-15-5-16-28-41)48(54,33-37-19-7-1-8-20-37)34-38-21-9-2-10-22-38)44(42-29-17-6-18-30-42)49(55,35-39-23-11-3-12-24-39)36-40-25-13-4-14-26-40/h1-30,43-44,54-55H,31-36H2,(H2,50,52)/t43-,44-/m1/s1.

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

1-N',1-N'-bis[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 728.93 g/mol, XLogP of 8.00, 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[(1R)-2-benzyl-2-hydroxy-1,3-diphenylpropyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66923549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).