2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide

C75H66N2O4 — CID 87160809

About 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide

2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide (PubChem CID 87160809) has the molecular formula C75H66N2O4 and a molecular weight of 1059.36 g/mol. Its IUPAC name is 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide.

Molecular Properties

• Compound Name: 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
• PubChem CID: 87160809
• Molecular Formula: C75H66N2O4
• Molecular Weight: 1059.36 g/mol
• Exact Mass: 1058.50
• IUPAC Name: 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
• SMILES: CCC(CC)(C(=O)N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C(=O)N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C75H66N2O4/c1-3-73(4-2,71(78)76-69(67-33-17-29-59-23-13-15-31-65(59)67)74(80,47-51-35-39-55-19-5-9-25-61(55)43-51)48-52-36-40-56-20-6-10-26-62(56)44-52)72(79)77-70(68-34-18-30-60-24-14-16-32-66(60)68)75(81,49-53-37-41-57-21-7-11-27-63(57)45-53)50-54-38-42-58-22-8-12-28-64(58)46-54/h5-46,69-70,80-81H,3-4,47-50H2,1-2H3,(H,76,78)(H,77,79)/t69-,70-/m0/s1
• InChIKey: DYHJXYWITPCLGJ-LAZBEUIPSA-N
• XLogP: 15.86
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.36
LogP ≤ 5	15.86
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 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide?

The IUPAC name of 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide (CID 87160809) is 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide.

What is the SMILES notation for 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide?

The canonical SMILES for 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide is CCC(CC)(C(=O)N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C(=O)N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1.

What is the InChIKey of 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide?

The InChIKey is DYHJXYWITPCLGJ-LAZBEUIPSA-N. The full InChI is InChI=1S/C75H66N2O4/c1-3-73(4-2,71(78)76-69(67-33-17-29-59-23-13-15-31-65(59)67)74(80,47-51-35-39-55-19-5-9-25-61(55)43-51)48-52-36-40-56-20-6-10-26-62(56)44-52)72(79)77-70(68-34-18-30-60-24-14-16-32-66(60)68)75(81,49-53-37-41-57-21-7-11-27-63(57)45-53)50-54-38-42-58-22-8-12-28-64(58)46-54/h5-46,69-70,80-81H,3-4,47-50H2,1-2H3,(H,76,78)(H,77,79)/t69-,70-/m0/s1.

What are the key properties of 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide?

2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide has a molecular weight of 1059.36 g/mol, XLogP of 15.86, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide is sourced from PubChem (CID 87160809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).