N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide

C59H58N2O8 — CID 87160958

About N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide

N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide (PubChem CID 87160958) has the molecular formula C59H58N2O8 and a molecular weight of 923.12 g/mol. Its IUPAC name is N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
• PubChem CID: 87160958
• Molecular Formula: C59H58N2O8
• Molecular Weight: 923.12 g/mol
• Exact Mass: 922.42
• IUPAC Name: N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
• SMILES: COc1ccc(CC(O)(Cc2ccc(OC)cc2)[C@@H](NC(=O)CC(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C59H58N2O8/c1-66-46-27-19-40(20-28-46)36-58(64,37-41-21-29-47(67-2)30-22-41)56(52-17-9-13-44-11-5-7-15-50(44)52)60-54(62)35-55(63)61-57(53-18-10-14-45-12-6-8-16-51(45)53)59(65,38-42-23-31-48(68-3)32-24-42)39-43-25-33-49(69-4)34-26-43/h5-34,56-57,64-65H,35-39H2,1-4H3,(H,60,62)(H,61,63)/t56-,57-/m0/s1
• InChIKey: LOXNUXZUUYHJAU-KXLPFTAXSA-N
• XLogP: 9.87
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.12
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	4
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 N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide?

The IUPAC name of N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide (CID 87160958) is N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide.

What is the SMILES notation for N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide?

The canonical SMILES for N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide is COc1ccc(CC(O)(Cc2ccc(OC)cc2)[C@@H](NC(=O)CC(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide?

The InChIKey is LOXNUXZUUYHJAU-KXLPFTAXSA-N. The full InChI is InChI=1S/C59H58N2O8/c1-66-46-27-19-40(20-28-46)36-58(64,37-41-21-29-47(67-2)30-22-41)56(52-17-9-13-44-11-5-7-15-50(44)52)60-54(62)35-55(63)61-57(53-18-10-14-45-12-6-8-16-51(45)53)59(65,38-42-23-31-48(68-3)32-24-42)39-43-25-33-49(69-4)34-26-43/h5-34,56-57,64-65H,35-39H2,1-4H3,(H,60,62)(H,61,63)/t56-,57-/m0/s1.

What are the key properties of N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide?

N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide has a molecular weight of 923.12 g/mol, XLogP of 9.87, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide is sourced from PubChem (CID 87160958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).