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

C52H54N2O8 — CID 66923941

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

1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide (PubChem CID 66923941) has the molecular formula C52H54N2O8 and a molecular weight of 835.01 g/mol. Its IUPAC name is 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide
• PubChem CID: 66923941
• Molecular Formula: C52H54N2O8
• Molecular Weight: 835.01 g/mol
• Exact Mass: 834.39
• IUPAC Name: 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide
• SMILES: COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H](Cc2ccccc2)N(C(=O)C2(C(N)=O)CCC2)[C@H](Cc2ccccc2)C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C52H54N2O8/c1-59-42-24-16-38(17-25-42)51(57,39-18-26-43(60-2)27-19-39)46(34-36-12-7-5-8-13-36)54(49(56)50(48(53)55)32-11-33-50)47(35-37-14-9-6-10-15-37)52(58,40-20-28-44(61-3)29-21-40)41-22-30-45(62-4)31-23-41/h5-10,12-31,46-47,57-58H,11,32-35H2,1-4H3,(H2,53,55)/t46-,47-/m1/s1
• InChIKey: UZQFEMMOVFXKQK-NZCKGYRVSA-N
• XLogP: 7.60
• TPSA: 140.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.01
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide (CID 66923941) is 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide is COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H](Cc2ccccc2)N(C(=O)C2(C(N)=O)CCC2)[C@H](Cc2ccccc2)C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is UZQFEMMOVFXKQK-NZCKGYRVSA-N. The full InChI is InChI=1S/C52H54N2O8/c1-59-42-24-16-38(17-25-42)51(57,39-18-26-43(60-2)27-19-39)46(34-36-12-7-5-8-13-36)54(49(56)50(48(53)55)32-11-33-50)47(35-37-14-9-6-10-15-37)52(58,40-20-28-44(61-3)29-21-40)41-22-30-45(62-4)31-23-41/h5-10,12-31,46-47,57-58H,11,32-35H2,1-4H3,(H2,53,55)/t46-,47-/m1/s1.

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

1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide has a molecular weight of 835.01 g/mol, XLogP of 7.60, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N',1-N'-bis[(2R)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-phenylpropan-2-yl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 66923941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).