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

C59H58N2O4 — CID 66807861

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

N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide (PubChem CID 66807861) has the molecular formula C59H58N2O4 and a molecular weight of 859.12 g/mol. Its IUPAC name is N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
• PubChem CID: 66807861
• Molecular Formula: C59H58N2O4
• Molecular Weight: 859.12 g/mol
• Exact Mass: 858.44
• IUPAC Name: N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
• SMILES: Cc1cccc(CC(O)(Cc2cccc(C)c2)[C@@H](NC(=O)CC(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2cccc(C)c2)Cc2cccc(C)c2)c2cccc3ccccc23)c1
• InChI: InChI=1S/C59H58N2O4/c1-40-15-9-19-44(31-40)36-58(64,37-45-20-10-16-41(2)32-45)56(52-29-13-25-48-23-5-7-27-50(48)52)60-54(62)35-55(63)61-57(53-30-14-26-49-24-6-8-28-51(49)53)59(65,38-46-21-11-17-42(3)33-46)39-47-22-12-18-43(4)34-47/h5-34,56-57,64-65H,35-39H2,1-4H3,(H,60,62)(H,61,63)/t56-,57-/m0/s1
• InChIKey: AKLXEPJVGXJTNU-KXLPFTAXSA-N
• XLogP: 11.06
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.12
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	4
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 N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide?

The IUPAC name of N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide (CID 66807861) is N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide.

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

The canonical SMILES for N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide is Cc1cccc(CC(O)(Cc2cccc(C)c2)[C@@H](NC(=O)CC(=O)N[C@@H](c2cccc3ccccc23)C(O)(Cc2cccc(C)c2)Cc2cccc(C)c2)c2cccc3ccccc23)c1.

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

The InChIKey is AKLXEPJVGXJTNU-KXLPFTAXSA-N. The full InChI is InChI=1S/C59H58N2O4/c1-40-15-9-19-44(31-40)36-58(64,37-45-20-10-16-41(2)32-45)56(52-29-13-25-48-23-5-7-27-50(48)52)60-54(62)35-55(63)61-57(53-30-14-26-49-24-6-8-28-51(49)53)59(65,38-46-21-11-17-42(3)33-46)39-47-22-12-18-43(4)34-47/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-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide?

N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide has a molecular weight of 859.12 g/mol, XLogP of 11.06, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide is sourced from PubChem (CID 66807861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).