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

C71H58N2O4 — CID 87160860

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

N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide (PubChem CID 87160860) has the molecular formula C71H58N2O4 and a molecular weight of 1003.26 g/mol. Its IUPAC name is N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
• PubChem CID: 87160860
• Molecular Formula: C71H58N2O4
• Molecular Weight: 1003.26 g/mol
• Exact Mass: 1002.44
• IUPAC Name: N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
• SMILES: O=C(CC(=O)N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)N[C@@H](c1cccc2ccccc12)C(O)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C71H58N2O4/c74-66(72-68(64-29-13-25-56-19-9-11-27-62(56)64)70(76,44-48-31-35-52-15-1-5-21-58(52)39-48)45-49-32-36-53-16-2-6-22-59(53)40-49)43-67(75)73-69(65-30-14-26-57-20-10-12-28-63(57)65)71(77,46-50-33-37-54-17-3-7-23-60(54)41-50)47-51-34-38-55-18-4-8-24-61(55)42-51/h1-42,68-69,76-77H,43-47H2,(H,72,74)(H,73,75)/t68-,69-/m0/s1
• InChIKey: VQGRANGOQRTSFQ-NNAPYRDBSA-N
• XLogP: 14.44
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.26
LogP ≤ 5	14.44
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-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide?

The IUPAC name of N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide (CID 87160860) is 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 N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide?

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

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

The InChIKey is VQGRANGOQRTSFQ-NNAPYRDBSA-N. The full InChI is InChI=1S/C71H58N2O4/c74-66(72-68(64-29-13-25-56-19-9-11-27-62(56)64)70(76,44-48-31-35-52-15-1-5-21-58(52)39-48)45-49-32-36-53-16-2-6-22-59(53)40-49)43-67(75)73-69(65-30-14-26-57-20-10-12-28-63(57)65)71(77,46-50-33-37-54-17-3-7-23-60(54)41-50)47-51-34-38-55-18-4-8-24-61(55)42-51/h1-42,68-69,76-77H,43-47H2,(H,72,74)(H,73,75)/t68-,69-/m0/s1.

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

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 1003.26 g/mol, XLogP of 14.44, 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-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide is sourced from PubChem (CID 87160860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).